CID 132168642

Dtxsid501296621

Structural Information

Molecular Formula
C10H9NO5
SMILES
CC(=O)CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H9NO5/c1-6(12)4-7-2-3-8(10(13)14)5-9(7)11(15)16/h2-3,5H,4H2,1H3,(H,13,14)
InChIKey
LERFZJDPHOMQHD-UHFFFAOYSA-N
Compound name
3-nitro-4-(2-oxopropyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

221
Patents

223.04807 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.05535 143.6
[M+Na]+ 246.03729 150.6
[M-H]- 222.04079 146.4
[M+NH4]+ 241.08189 160.3
[M+K]+ 262.01123 145.2
[M+H-H2O]+ 206.04533 142.5
[M+HCOO]- 268.04627 166.6
[M+CH3COO]- 282.06192 180.9
[M+Na-2H]- 244.02274 148.3
[M]+ 223.04752 143.2
[M]- 223.04862 143.2
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