CID 15654651

Methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-nitrobenzoate

Structural Information

Molecular Formula
C22H17N3O4
SMILES
COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])NCC2=CC=C(C=C2)C3=CC=CC=C3C#N
InChI
InChI=1S/C22H17N3O4/c1-29-22(26)19-7-4-8-20(25(27)28)21(19)24-14-15-9-11-16(12-10-15)18-6-3-2-5-17(18)13-23/h2-12,24H,14H2,1H3
InChIKey
ZIRAEAZVSCADHC-UHFFFAOYSA-N
Compound name
methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

34
Patents

387.12192 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.129196 203.1
[M+Na]+ 410.111138 210.0
[M-H]- 386.114644 209.8
[M+NH4]+ 405.155743 210.9
[M+K]+ 426.085078 199.6
[M+H-H2O]+ 370.119180 190.3
[M+HCOO]- 432.120121 222.6
[M+CH3COO]- 446.135771 225.9
[M+Na-2H]- 408.096586 204.8
[M]+ 387.12137142 197.0
[M]- 387.12246858 197.0
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