CID 23144852

749863-29-4

Structural Information

Molecular Formula
C10H12N2O4
SMILES
CN(C)C1=CC(=C(C=C1)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C10H12N2O4/c1-11(2)7-4-5-9(12(14)15)8(6-7)10(13)16-3/h4-6H,1-3H3
InChIKey
MCILWQJVQABHJC-UHFFFAOYSA-N
Compound name
methyl 5-(dimethylamino)-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

224.07971 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.08699 145.8
[M+Na]+ 247.06893 152.6
[M-H]- 223.07243 151.2
[M+NH4]+ 242.11353 163.7
[M+K]+ 263.04287 149.0
[M+H-H2O]+ 207.07697 143.8
[M+HCOO]- 269.07791 172.3
[M+CH3COO]- 283.09356 189.4
[M+Na-2H]- 245.05438 151.5
[M]+ 224.07916 147.5
[M]- 224.08026 147.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe