CID 6449598

Brn 4263541

Structural Information

Molecular Formula
C12H12N4O2S
SMILES
COC(=O)/C=C/SC1=NN=C(N1N)C2=CC=CC=C2
InChI
InChI=1S/C12H12N4O2S/c1-18-10(17)7-8-19-12-15-14-11(16(12)13)9-5-3-2-4-6-9/h2-8H,13H2,1H3/b8-7+
InChIKey
RLNQCCVTUCBATR-BQYQJAHWSA-N
Compound name
methyl (E)-3-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.06808 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.07536 161.5
[M+Na]+ 299.05730 170.7
[M-H]- 275.06080 164.6
[M+NH4]+ 294.10190 175.6
[M+K]+ 315.03124 166.0
[M+H-H2O]+ 259.06534 152.9
[M+HCOO]- 321.06628 178.6
[M+CH3COO]- 335.08193 196.3
[M+Na-2H]- 297.04275 161.9
[M]+ 276.06753 164.2
[M]- 276.06863 164.2
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.