CID 88377

20132-75-6

Structural Information

Molecular Formula
C9H8N2O5
SMILES
COC(=O)C1=C(C=C(C=C1)C(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O5/c1-16-9(13)6-3-2-5(8(10)12)4-7(6)11(14)15/h2-4H,1H3,(H2,10,12)
InChIKey
OYZKIZQJLPADLO-UHFFFAOYSA-N
Compound name
methyl 4-carbamoyl-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

224.04332 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.05060 143.0
[M+Na]+ 247.03254 149.9
[M-H]- 223.03604 146.7
[M+NH4]+ 242.07714 159.7
[M+K]+ 263.00648 145.2
[M+H-H2O]+ 207.04058 141.3
[M+HCOO]- 269.04152 168.1
[M+CH3COO]- 283.05717 184.0
[M+Na-2H]- 245.01799 147.9
[M]+ 224.04277 142.1
[M]- 224.04387 142.1
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