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

11
Patents

201.0572 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.06448 142.3
[M+Na]+ 224.04642 152.1
[M-H]- 200.04992 140.1
[M+NH4]+ 219.09102 158.9
[M+K]+ 240.02036 148.1
[M+H-H2O]+ 184.05446 135.9
[M+HCOO]- 246.05540 155.9
[M+CH3COO]- 260.07105 177.8
[M+Na-2H]- 222.03187 141.9
[M]+ 201.05665 143.8
[M]- 201.05775 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