CID 4637712

538337-45-0

Structural Information

Molecular Formula
C21H22N4OS2
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)CSC3=CC=CC=C3
InChI
InChI=1S/C21H22N4OS2/c1-3-13-25-19(14-27-18-7-5-4-6-8-18)23-24-21(25)28-15-20(26)22-17-11-9-16(2)10-12-17/h3-12H,1,13-15H2,2H3,(H,22,26)
InChIKey
AORUPHWNWZKHGR-UHFFFAOYSA-N
Compound name
N-(4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1235 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.13078 194.7
[M+Na]+ 433.11272 202.9
[M-H]- 409.11622 200.5
[M+NH4]+ 428.15732 204.0
[M+K]+ 449.08666 194.0
[M+H-H2O]+ 393.12076 185.4
[M+HCOO]- 455.12170 205.6
[M+CH3COO]- 469.13735 203.1
[M+Na-2H]- 431.09817 192.3
[M]+ 410.12295 199.0
[M]- 410.12405 199.0
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.