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
1
Annotation Hits

0
References

25
Patents

387.12192 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.12920 203.1
[M+Na]+ 410.11114 210.0
[M-H]- 386.11464 209.8
[M+NH4]+ 405.15574 210.9
[M+K]+ 426.08508 199.6
[M+H-H2O]+ 370.11918 190.3
[M+HCOO]- 432.12012 222.6
[M+CH3COO]- 446.13577 225.9
[M+Na-2H]- 408.09659 204.8
[M]+ 387.12137 197.0
[M]- 387.12247 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