CID 4639375

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

Structural Information

Molecular Formula
C7H12N4O2S
SMILES
CCCC1=NN=C(N1N)SCC(=O)O
InChI
InChI=1S/C7H12N4O2S/c1-2-3-5-9-10-7(11(5)8)14-4-6(12)13/h2-4,8H2,1H3,(H,12,13)
InChIKey
MMMSXTGJVFHQHI-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.0681 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.07538 147.6
[M+Na]+ 239.05732 155.9
[M+NH4]+ 234.10192 152.9
[M+K]+ 255.03126 152.4
[M-H]- 215.06082 145.9
[M+Na-2H]- 237.04277 149.3
[M]+ 216.06755 148.2
[M]- 216.06865 148.2
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.