PubChemLite - Schembl7481321 (C21H24N4OS2)

Structural Information

Molecular Formula

SMILES

CC1(C2CC[C@H](C1C2)CNC3=NN=C(S3)NC(=O)C4=CC5=CC=CC=C5S4)C

InChI

InChI=1S/C21H24N4OS2/c1-21(2)14-8-7-13(15(21)10-14)11-22-19-24-25-20(28-19)23-18(26)17-9-12-5-3-4-6-16(12)27-17/h3-6,9,13-15H,7-8,10-11H2,1-2H3,(H,22,24)(H,23,25,26)/t13-,14?,15?/m0/s1

InChIKey

ZXCPZUQJTUIQHM-NFOMZHRRSA-N

Compound name

N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-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]+	413.14644	190.1
[M+Na]+	435.12838	194.2
[M-H]-	411.13188	192.3
[M+NH4]+	430.17298	202.3
[M+K]+	451.10232	193.2
[M+H-H2O]+	395.13642	179.3
[M+HCOO]-	457.13736	194.4
[M+CH3COO]-	471.15301	197.1
[M+Na-2H]-	433.11383	194.9
[M]+	412.13861	206.2
[M]-	412.13971	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.14644

190.1

[M+Na]+

435.12838

194.2

[M-H]-

411.13188

192.3

[M+NH4]+

430.17298

202.3

[M+K]+

451.10232

193.2

[M+H-H2O]+

395.13642

179.3

[M+HCOO]-

457.13736

194.4

[M+CH3COO]-

471.15301

197.1

[M+Na-2H]-

433.11383

194.9

[M]+

412.13861

206.2

[M]-

412.13971

206.2

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

Schembl7481321

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe