CID 34280

Cypendazole

Structural Information

Molecular Formula
C16H19N5O3
SMILES
COC(=O)NC1=NC2=CC=CC=C2N1C(=O)NCCCCCC#N
InChI
InChI=1S/C16H19N5O3/c1-24-16(23)20-14-19-12-8-4-5-9-13(12)21(14)15(22)18-11-7-3-2-6-10-17/h4-5,8-9H,2-3,6-7,11H2,1H3,(H,18,22)(H,19,20,23)
InChIKey
MKZGVGOBXZJKGV-UHFFFAOYSA-N
Compound name
methyl N-[1-(5-cyanopentylcarbamoyl)benzimidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4387
Patents

329.1488 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.156076 177.8
[M+Na]+ 352.138018 185.6
[M-H]- 328.141524 178.2
[M+NH4]+ 347.182623 189.4
[M+K]+ 368.111958 181.7
[M+H-H2O]+ 312.146060 161.8
[M+HCOO]- 374.147001 196.3
[M+CH3COO]- 388.162651 221.0
[M+Na-2H]- 350.123466 180.4
[M]+ 329.14825142 176.4
[M]- 329.14934858 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe