CID 388166

Nsc682730

Structural Information

Molecular Formula
C14H15ClN4O4
SMILES
C1=CC(=CC=C1CC2=NNC(=O)N2NC(=O)CCCC(=O)O)Cl
InChI
InChI=1S/C14H15ClN4O4/c15-10-6-4-9(5-7-10)8-11-16-17-14(23)19(11)18-12(20)2-1-3-13(21)22/h4-7H,1-3,8H2,(H,17,23)(H,18,20)(H,21,22)
InChIKey
FUYMQVSRCVCZBO-UHFFFAOYSA-N
Compound name
5-[[3-[(4-chlorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.0782 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.08548 173.4
[M+Na]+ 361.06742 181.2
[M-H]- 337.07092 174.2
[M+NH4]+ 356.11202 183.7
[M+K]+ 377.04136 175.5
[M+H-H2O]+ 321.07546 164.8
[M+HCOO]- 383.07640 187.4
[M+CH3COO]- 397.09205 204.7
[M+Na-2H]- 359.05287 173.9
[M]+ 338.07765 175.8
[M]- 338.07875 175.8
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.