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]+ 217.075376 145.8
[M+Na]+ 239.057318 154.8
[M-H]- 215.060824 144.4
[M+NH4]+ 234.101923 161.9
[M+K]+ 255.031258 151.8
[M+H-H2O]+ 199.065360 138.6
[M+HCOO]- 261.066301 161.2
[M+CH3COO]- 275.081951 185.4
[M+Na-2H]- 237.042766 145.7
[M]+ 216.06755142 148.1
[M]- 216.06864858 148.1
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.