CID 16428312

478255-70-8

Structural Information

Molecular Formula
C18H16N4O2S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C18H16N4O2S/c1-12-4-3-5-15(10-12)16-20-21-18(25)22(16)19-11-13-6-8-14(9-7-13)17(23)24-2/h3-11H,1-2H3,(H,21,25)/b19-11+
InChIKey
GYMMCRCZAXHYBU-YBFXNURJSA-N
Compound name
methyl 4-[(E)-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0994 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10668 182.9
[M+Na]+ 375.08862 192.9
[M-H]- 351.09212 190.0
[M+NH4]+ 370.13322 194.1
[M+K]+ 391.06256 185.8
[M+H-H2O]+ 335.09666 173.3
[M+HCOO]- 397.09760 200.2
[M+CH3COO]- 411.11325 193.4
[M+Na-2H]- 373.07407 182.4
[M]+ 352.09885 186.3
[M]- 352.09995 186.3
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.