CID 1222814

353773-59-8

Structural Information

Molecular Formula
C21H21N7OS
SMILES
CC1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2CC=C)CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C21H21N7OS/c1-3-11-27-19(13-28-18-10-5-4-9-17(18)23-26-28)24-25-21(27)30-14-20(29)22-16-8-6-7-15(2)12-16/h3-10,12H,1,11,13-14H2,2H3,(H,22,29)
InChIKey
HGZMKCKNXRLBMS-UHFFFAOYSA-N
Compound name
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.15283 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.16011 197.3
[M+Na]+ 442.14205 211.4
[M+NH4]+ 437.18665 202.3
[M+K]+ 458.11599 205.8
[M-H]- 418.14555 200.4
[M+Na-2H]- 440.12750 204.5
[M]+ 419.15228 200.5
[M]- 419.15338 200.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.