CID 3768791

538337-20-1

Structural Information

Molecular Formula
C21H22ClN5O2S
SMILES
COC1=CC=CC(=C1)NC(=O)CSC2=NN=C(N2CC=C)CNC3=CC(=CC=C3)Cl
InChI
InChI=1S/C21H22ClN5O2S/c1-3-10-27-19(13-23-16-7-4-6-15(22)11-16)25-26-21(27)30-14-20(28)24-17-8-5-9-18(12-17)29-2/h3-9,11-12,23H,1,10,13-14H2,2H3,(H,24,28)
InChIKey
NASCKUOCLUWHBO-UHFFFAOYSA-N
Compound name
2-[[5-[(3-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.1183 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.12558 203.8
[M+Na]+ 466.10752 211.4
[M-H]- 442.11102 210.0
[M+NH4]+ 461.15212 211.6
[M+K]+ 482.08146 203.2
[M+H-H2O]+ 426.11556 193.4
[M+HCOO]- 488.11650 216.2
[M+CH3COO]- 502.13215 230.9
[M+Na-2H]- 464.09297 202.7
[M]+ 443.11775 210.2
[M]- 443.11885 210.2
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.