PubChemLite - Schembl7487730 (C17H21N5O4S)

Structural Information

Molecular Formula

SMILES

CC1(C2CC[C@H](C1C2)CNC3=NN=C(S3)NC(=O)C4=CC=C(O4)[N+](=O)[O-])C

InChI

InChI=1S/C17H21N5O4S/c1-17(2)10-4-3-9(11(17)7-10)8-18-15-20-21-16(27-15)19-14(23)12-5-6-13(26-12)22(24)25/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,20)(H,19,21,23)/t9-,10?,11?/m0/s1

InChIKey

TZSRSFLTBFMYNF-WHXUTIOJSA-N

Compound name

N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	392.13872	184.0
[M+Na]+	414.12066	184.6
[M-H]-	390.12416	186.9
[M+NH4]+	409.16526	192.8
[M+K]+	430.09460	183.5
[M+H-H2O]+	374.12870	176.3
[M+HCOO]-	436.12964	194.2
[M+CH3COO]-	450.14529	221.3
[M+Na-2H]-	412.10611	191.7
[M]+	391.13089	197.6
[M]-	391.13199	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.13872

184.0

[M+Na]+

414.12066

184.6

[M-H]-

390.12416

186.9

[M+NH4]+

409.16526

192.8

[M+K]+

430.09460

183.5

[M+H-H2O]+

374.12870

176.3

[M+HCOO]-

436.12964

194.2

[M+CH3COO]-

450.14529

221.3

[M+Na-2H]-

412.10611

191.7

[M]+

391.13089

197.6

[M]-

391.13199

197.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl7487730

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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