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]+ 317.06874 172.4
[M+Na]+ 339.05068 178.1
[M-H]- 315.05418 178.4
[M+NH4]+ 334.09528 186.0
[M+K]+ 355.02462 168.4
[M+H-H2O]+ 299.05872 169.6
[M+HCOO]- 361.05966 193.0
[M+CH3COO]- 375.07531 199.8
[M+Na-2H]- 337.03613 177.2
[M]+ 316.06091 172.5
[M]- 316.06201 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.