CID 3856787

618441-15-9

Structural Information

Molecular Formula
C21H20N4O3S
SMILES
COC(=O)C1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C21H20N4O3S/c1-3-13-25-19(15-9-11-16(12-10-15)20(27)28-2)23-24-21(25)29-14-18(26)22-17-7-5-4-6-8-17/h3-12H,1,13-14H2,2H3,(H,22,26)
InChIKey
JDRVHNBTCXQMQQ-UHFFFAOYSA-N
Compound name
methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]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 196.2
[M+Na]+ 431.11482 208.2
[M+NH4]+ 426.15942 201.0
[M+K]+ 447.08876 201.6
[M-H]- 407.11832 199.5
[M+Na-2H]- 429.10027 203.3
[M]+ 408.12505 199.0
[M]- 408.12615 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.