CID 136574228

3-(5-cyclopropyl-4-phenyl-4h-1,2,4-triazol-3-yl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C14H15N3O2
SMILES
C1CC1C2=NN=C(N2C3=CC=CC=C3)CCC(=O)O
InChI
InChI=1S/C14H15N3O2/c18-13(19)9-8-12-15-16-14(10-6-7-10)17(12)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,18,19)
InChIKey
VUJGPBGYDWLEGN-UHFFFAOYSA-N
Compound name
3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.11642 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.123696 163.2
[M+Na]+ 280.105638 172.9
[M-H]- 256.109144 168.5
[M+NH4]+ 275.150243 172.3
[M+K]+ 296.079578 167.1
[M+H-H2O]+ 240.113680 154.1
[M+HCOO]- 302.114621 183.1
[M+CH3COO]- 316.130271 173.9
[M+Na-2H]- 278.091086 165.4
[M]+ 257.11587142 165.8
[M]- 257.11696858 165.8
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

No patent data available for this compound.