CID 3157456

4-(1h-1,2,4-triazol-1-yl)butanoic acid hydrochloride

Structural Information

Molecular Formula
C6H9N3O2
SMILES
C1=NN(C=N1)CCCC(=O)O
InChI
InChI=1S/C6H9N3O2/c10-6(11)2-1-3-9-5-7-4-8-9/h4-5H,1-3H2,(H,10,11)
InChIKey
CHXJINAQOAKBSQ-UHFFFAOYSA-N
Compound name
4-(1,2,4-triazol-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

155.06947 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.07675 131.2
[M+Na]+ 178.05869 139.3
[M-H]- 154.06219 129.4
[M+NH4]+ 173.10329 149.0
[M+K]+ 194.03263 138.2
[M+H-H2O]+ 138.06673 123.5
[M+HCOO]- 200.06767 151.7
[M+CH3COO]- 214.08332 172.0
[M+Na-2H]- 176.04414 136.7
[M]+ 155.06892 131.9
[M]- 155.07002 131.9
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

patents stripe