CID 4399477

21606-04-2

Structural Information

Molecular Formula
C9H7NO6
SMILES
COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C9H7NO6/c1-16-9(13)5-3-2-4-6(10(14)15)7(5)8(11)12/h2-4H,1H3,(H,11,12)
InChIKey
DJMQLZPEBHSABD-UHFFFAOYSA-N
Compound name
2-methoxycarbonyl-6-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

99
Patents

225.02734 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03462 141.7
[M+Na]+ 248.01656 149.0
[M-H]- 224.02006 144.6
[M+NH4]+ 243.06116 158.2
[M+K]+ 263.99050 144.4
[M+H-H2O]+ 208.02460 140.5
[M+HCOO]- 270.02554 165.2
[M+CH3COO]- 284.04119 179.3
[M+Na-2H]- 246.00201 147.1
[M]+ 225.02679 142.2
[M]- 225.02789 142.2
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