CID 3729086

4-(ethylamino)-3-nitrobenzoic acid

Structural Information

Molecular Formula
C9H10N2O4
SMILES
CCNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O4/c1-2-10-7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5,10H,2H2,1H3,(H,12,13)
InChIKey
XPLTXYDVYDWSSO-UHFFFAOYSA-N
Compound name
4-(ethylamino)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

3962
Patents

210.06406 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07134 141.0
[M+Na]+ 233.05328 147.5
[M-H]- 209.05678 143.7
[M+NH4]+ 228.09788 158.0
[M+K]+ 249.02722 141.8
[M+H-H2O]+ 193.06132 139.5
[M+HCOO]- 255.06226 165.8
[M+CH3COO]- 269.07791 180.8
[M+Na-2H]- 231.03873 147.5
[M]+ 210.06351 139.3
[M]- 210.06461 139.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe