CID 270941

(4,5-dimethoxy-2-nitro-phenyl)-acetic acid

Structural Information

Molecular Formula
C10H11NO6
SMILES
COC1=C(C=C(C(=C1)CC(=O)O)[N+](=O)[O-])OC
InChI
InChI=1S/C10H11NO6/c1-16-8-3-6(4-10(12)13)7(11(14)15)5-9(8)17-2/h3,5H,4H2,1-2H3,(H,12,13)
InChIKey
WJPMJFUEMVXUCV-UHFFFAOYSA-N
Compound name
2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

102
Patents

241.05864 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.06592 147.5
[M+Na]+ 264.04786 155.1
[M-H]- 240.05136 150.5
[M+NH4]+ 259.09246 163.8
[M+K]+ 280.02180 150.4
[M+H-H2O]+ 224.05590 146.1
[M+HCOO]- 286.05684 171.4
[M+CH3COO]- 300.07249 184.5
[M+Na-2H]- 262.03331 152.9
[M]+ 241.05809 150.2
[M]- 241.05919 150.2
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