CID 510783

Schembl6950593

Structural Information

Molecular Formula
C17H13N3O4
SMILES
C1=CC2=NN(N=C2C=C1)CC3=CC(=CC=C3)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H13N3O4/c21-15(9-16(22)17(23)24)12-5-3-4-11(8-12)10-20-18-13-6-1-2-7-14(13)19-20/h1-8H,9-10H2,(H,23,24)
InChIKey
VCZYXRPYPFDLRB-UHFFFAOYSA-N
Compound name
4-[3-(benzotriazol-2-ylmethyl)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

323.0906 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09788 172.1
[M+Na]+ 346.07982 180.2
[M-H]- 322.08332 175.1
[M+NH4]+ 341.12442 183.4
[M+K]+ 362.05376 175.8
[M+H-H2O]+ 306.08786 162.6
[M+HCOO]- 368.08880 190.1
[M+CH3COO]- 382.10445 204.8
[M+Na-2H]- 344.06527 174.8
[M]+ 323.09005 175.2
[M]- 323.09115 175.2
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