CID 979043

Methyl 4-({[(4-allyl-5-phenyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate

Structural Information

Molecular Formula
C21H20N4O3S
SMILES
COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=C3
InChI
InChI=1S/C21H20N4O3S/c1-3-13-25-19(15-7-5-4-6-8-15)23-24-21(25)29-14-18(26)22-17-11-9-16(10-12-17)20(27)28-2/h3-12H,1,13-14H2,2H3,(H,22,26)
InChIKey
FRXDRTFVNMTPNT-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.1256 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.13288 197.3
[M+Na]+ 431.11482 204.3
[M-H]- 407.11832 203.6
[M+NH4]+ 426.15942 205.6
[M+K]+ 447.08876 198.0
[M+H-H2O]+ 391.12286 186.9
[M+HCOO]- 453.12380 212.8
[M+CH3COO]- 467.13945 222.8
[M+Na-2H]- 429.10027 195.6
[M]+ 408.12505 202.0
[M]- 408.12615 202.0
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.