CID 458971

2-(4-methyl-3-nitrobenzoyl)benzoic acid

Structural Information

Molecular Formula
C15H11NO5
SMILES
CC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H11NO5/c1-9-6-7-10(8-13(9)16(20)21)14(17)11-4-2-3-5-12(11)15(18)19/h2-8H,1H3,(H,18,19)
InChIKey
JVUODQSMSGPNQS-UHFFFAOYSA-N
Compound name
2-(4-methyl-3-nitrobenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

285.06372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.07100 160.4
[M+Na]+ 308.05294 166.9
[M-H]- 284.05644 166.3
[M+NH4]+ 303.09754 174.2
[M+K]+ 324.02688 160.0
[M+H-H2O]+ 268.06098 157.6
[M+HCOO]- 330.06192 182.9
[M+CH3COO]- 344.07757 193.1
[M+Na-2H]- 306.03839 164.4
[M]+ 285.06317 159.5
[M]- 285.06427 159.5
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