CID 139598003

Butyric diacid

Structural Information

Molecular Formula
C13H12ClN3O4
SMILES
C1=CC(=CC=C1C(CC(=O)O)(CN2C=NC=N2)C(=O)O)Cl
InChI
InChI=1S/C13H12ClN3O4/c14-10-3-1-9(2-4-10)13(12(20)21,5-11(18)19)6-17-8-15-7-16-17/h1-4,7-8H,5-6H2,(H,18,19)(H,20,21)
InChIKey
YHOZFZFPQJEPQZ-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

309.05164 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.05892 165.6
[M+Na]+ 332.04086 173.0
[M-H]- 308.04436 166.1
[M+NH4]+ 327.08546 176.9
[M+K]+ 348.01480 168.5
[M+H-H2O]+ 292.04890 157.6
[M+HCOO]- 354.04984 177.0
[M+CH3COO]- 368.06549 195.7
[M+Na-2H]- 330.02631 168.5
[M]+ 309.05109 167.7
[M]- 309.05219 167.7
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

No patent data available for this compound.