CID 91846

56416-12-7

Structural Information

Molecular Formula
C11H11NO6
SMILES
C1=CC(=CC=C1CC(CC(=O)O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO6/c13-10(14)6-8(11(15)16)5-7-1-3-9(4-2-7)12(17)18/h1-4,8H,5-6H2,(H,13,14)(H,15,16)
InChIKey
DYDFGNHHYHDJLU-UHFFFAOYSA-N
Compound name
2-[(4-nitrophenyl)methyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

253.05864 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.065916 151.5
[M+Na]+ 276.047858 156.2
[M-H]- 252.051364 152.3
[M+NH4]+ 271.092463 165.7
[M+K]+ 292.021798 150.8
[M+H-H2O]+ 236.055900 150.0
[M+HCOO]- 298.056841 171.8
[M+CH3COO]- 312.072491 183.0
[M+Na-2H]- 274.033306 154.8
[M]+ 253.05809142 149.9
[M]- 253.05918858 149.9
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