CID 83445

13435-16-0

Structural Information

Molecular Formula
C9H8N2O4
SMILES
C1=CC=C(C(=C1)C(=O)NC(=O)N)C(=O)O
InChI
InChI=1S/C9H8N2O4/c10-9(15)11-7(12)5-3-1-2-4-6(5)8(13)14/h1-4H,(H,13,14)(H3,10,11,12,15)
InChIKey
ZGWSIKBJQLBUPK-UHFFFAOYSA-N
Compound name
2-(carbamoylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

208.0484 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.055676 142.3
[M+Na]+ 231.037618 148.4
[M-H]- 207.041124 144.4
[M+NH4]+ 226.082223 159.2
[M+K]+ 247.011558 147.2
[M+H-H2O]+ 191.045660 135.9
[M+HCOO]- 253.046601 165.2
[M+CH3COO]- 267.062251 186.6
[M+Na-2H]- 229.023066 145.1
[M]+ 208.04785142 139.7
[M]- 208.04894858 139.7
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