CID 6905979

733031-48-6

Structural Information

Molecular Formula
C16H13N5O2S
SMILES
COC(=O)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=N3
InChI
InChI=1S/C16H13N5O2S/c1-23-15(22)12-7-5-11(6-8-12)10-18-21-14(19-20-16(21)24)13-4-2-3-9-17-13/h2-10H,1H3,(H,20,24)/b18-10+
InChIKey
QRKASXSSTQDTOA-VCHYOVAHSA-N
Compound name
methyl 4-[(E)-(3-pyridin-2-yl-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

339.079 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.08628 177.8
[M+Na]+ 362.06822 187.8
[M-H]- 338.07172 183.6
[M+NH4]+ 357.11282 187.9
[M+K]+ 378.04216 180.9
[M+H-H2O]+ 322.07626 167.7
[M+HCOO]- 384.07720 194.5
[M+CH3COO]- 398.09285 188.1
[M+Na-2H]- 360.05367 179.0
[M]+ 339.07845 180.5
[M]- 339.07955 180.5
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.