CID 4962445

2-(3-propyl-5-sulfanyl-4h-1,2,4-triazol-4-yl)acetic acid

Structural Information

Molecular Formula
C7H11N3O2S
SMILES
CCCC1=NNC(=S)N1CC(=O)O
InChI
InChI=1S/C7H11N3O2S/c1-2-3-5-8-9-7(13)10(5)4-6(11)12/h2-4H2,1H3,(H,9,13)(H,11,12)
InChIKey
XMKLBQBIIALMQA-UHFFFAOYSA-N
Compound name
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

201.0572 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.064476 142.3
[M+Na]+ 224.046418 152.1
[M-H]- 200.049924 140.1
[M+NH4]+ 219.091023 158.9
[M+K]+ 240.020358 148.1
[M+H-H2O]+ 184.054460 135.9
[M+HCOO]- 246.055401 155.9
[M+CH3COO]- 260.071051 177.8
[M+Na-2H]- 222.031866 141.9
[M]+ 201.05665142 143.8
[M]- 201.05774858 143.8
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

patents stripe