PubChemLite - Kj7xln1tir (C18H19ClN4O2S)

Structural Information

Molecular Formula

SMILES

CN1[C@H]2CC[C@@H]1C3=C(C2)SC(=C3C(=O)N)NC(=O)NC4=CC=C(C=C4)Cl

InChI

InChI=1S/C18H19ClN4O2S/c1-23-11-6-7-12(23)14-13(8-11)26-17(15(14)16(20)24)22-18(25)21-10-4-2-9(19)3-5-10/h2-5,11-12H,6-8H2,1H3,(H2,20,24)(H2,21,22,25)/t11-,12+/m0/s1

InChIKey

DAHGONXBHYVOPI-NWDGAFQWSA-N

Compound name

(1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-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]+	391.09902	186.0
[M+Na]+	413.08096	194.2
[M+NH4]+	408.12556	193.8
[M+K]+	429.05490	190.1
[M-H]-	389.08446	189.1
[M+Na-2H]-	411.06641	187.5
[M]+	390.09119	188.3
[M]-	390.09229	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.09902

186.0

[M+Na]+

413.08096

194.2

[M+NH4]+

408.12556

193.8

[M+K]+

429.05490

190.1

[M-H]-

389.08446

189.1

[M+Na-2H]-

411.06641

187.5

[M]+

390.09119

188.3

[M]-

390.09229

188.3

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

Kj7xln1tir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe