CID 343685

2-formyl-5-nitrobenzoic acid

Structural Information

Molecular Formula
C8H5NO5
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)C=O
InChI
InChI=1S/C8H5NO5/c10-4-5-1-2-6(9(13)14)3-7(5)8(11)12/h1-4H,(H,11,12)
InChIKey
IQZDAZHSOLMQJD-UHFFFAOYSA-N
Compound name
2-formyl-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

195.01677 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.02405 134.5
[M+Na]+ 218.00599 142.6
[M-H]- 194.00949 137.6
[M+NH4]+ 213.05059 152.4
[M+K]+ 233.97993 137.1
[M+H-H2O]+ 178.01403 133.7
[M+HCOO]- 240.01497 159.1
[M+CH3COO]- 254.03062 174.0
[M+Na-2H]- 215.99144 141.4
[M]+ 195.01622 134.0
[M]- 195.01732 134.0
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