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

5
Patents

208.0484 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05568 142.3
[M+Na]+ 231.03762 148.4
[M-H]- 207.04112 144.4
[M+NH4]+ 226.08222 159.2
[M+K]+ 247.01156 147.2
[M+H-H2O]+ 191.04566 135.9
[M+HCOO]- 253.04660 165.2
[M+CH3COO]- 267.06225 186.6
[M+Na-2H]- 229.02307 145.1
[M]+ 208.04785 139.7
[M]- 208.04895 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