CID 2060874

331462-23-8

Structural Information

Molecular Formula
C16H13ClN2O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C(=O)NCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H13ClN2O3/c17-14-7-4-13(5-8-14)11-18-16(20)9-6-12-2-1-3-15(10-12)19(21)22/h1-10H,11H2,(H,18,20)/b9-6+
InChIKey
HAIYIMXGZBLMBW-RMKNXTFCSA-N
Compound name
(E)-N-[(4-chlorophenyl)methyl]-3-(3-nitrophenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.06146 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.068736 172.4
[M+Na]+ 339.050678 178.1
[M-H]- 315.054184 178.4
[M+NH4]+ 334.095283 186.0
[M+K]+ 355.024618 168.4
[M+H-H2O]+ 299.058720 169.6
[M+HCOO]- 361.059661 193.0
[M+CH3COO]- 375.075311 199.8
[M+Na-2H]- 337.036126 177.2
[M]+ 316.06091142 172.5
[M]- 316.06200858 172.5
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

No patent data available for this compound.