CID 510112

3-(4-amino-3-phenyl-5-thioxo-1,2,4-triazol-1-yl)propanamide

Structural Information

Molecular Formula
C11H13N5OS
SMILES
C1=CC=C(C=C1)C2=NN(C(=S)N2N)CCC(=O)N
InChI
InChI=1S/C11H13N5OS/c12-9(17)6-7-15-11(18)16(13)10(14-15)8-4-2-1-3-5-8/h1-5H,6-7,13H2,(H2,12,17)
InChIKey
KERMXHNGLWMREL-UHFFFAOYSA-N
Compound name
3-(4-amino-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.08408 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.09136 157.9
[M+Na]+ 286.07330 167.5
[M-H]- 262.07680 161.0
[M+NH4]+ 281.11790 172.1
[M+K]+ 302.04724 161.9
[M+H-H2O]+ 246.08134 149.5
[M+HCOO]- 308.08228 175.4
[M+CH3COO]- 322.09793 198.4
[M+Na-2H]- 284.05875 157.8
[M]+ 263.08353 157.8
[M]- 263.08463 157.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.