CID 690590

Methyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate

Structural Information

Molecular Formula
C17H16N2O5
SMILES
CCC1=CC=C(C=C1)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C17H16N2O5/c1-3-11-4-6-14(7-5-11)18-16(20)12-8-13(17(21)24-2)10-15(9-12)19(22)23/h4-10H,3H2,1-2H3,(H,18,20)
InChIKey
QFIPOAMTXAOOOI-UHFFFAOYSA-N
Compound name
methyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.10593 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.113206 174.2
[M+Na]+ 351.095148 179.3
[M-H]- 327.098654 181.0
[M+NH4]+ 346.139753 186.6
[M+K]+ 367.069088 172.8
[M+H-H2O]+ 311.103190 170.2
[M+HCOO]- 373.104131 198.4
[M+CH3COO]- 387.119781 205.3
[M+Na-2H]- 349.080596 177.9
[M]+ 328.10538142 174.8
[M]- 328.10647858 174.8
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

No patent data available for this compound.