CID 3469160

2-{[4-allyl-5-(1h-1,2,3-benzotriazol-1-ylmethyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2-methylphenyl)acetamide

Structural Information

Molecular Formula
C21H21N7OS
SMILES
CC1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC=C)CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C21H21N7OS/c1-3-12-27-19(13-28-18-11-7-6-10-17(18)23-26-28)24-25-21(27)30-14-20(29)22-16-9-5-4-8-15(16)2/h3-11H,1,12-14H2,2H3,(H,22,29)
InChIKey
SCMPPRUAQDJICJ-UHFFFAOYSA-N
Compound name
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-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 199.5
[M+Na]+ 442.14205 210.4
[M-H]- 418.14555 204.5
[M+NH4]+ 437.18665 207.1
[M+K]+ 458.11599 202.2
[M+H-H2O]+ 402.15009 189.1
[M+HCOO]- 464.15103 213.8
[M+CH3COO]- 478.16668 208.2
[M+Na-2H]- 440.12750 198.4
[M]+ 419.15228 206.0
[M]- 419.15338 206.0
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.