CID 6090405

Nsc102224

Structural Information

Molecular Formula
C16H13ClN2O2
SMILES
CC\1=C(/C(=C(\C#N)/C2=CC=C(C=C2)OC)/C=C/C1=N/O)Cl
InChI
InChI=1S/C16H13ClN2O2/c1-10-15(19-20)8-7-13(16(10)17)14(9-18)11-3-5-12(21-2)6-4-11/h3-8,20H,1-2H3/b14-13+,19-15-
InChIKey
XABHEHXHSDMSFU-MYCMRBOKSA-N
Compound name
(2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-3-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.06656 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07384 172.2
[M+Na]+ 323.05578 183.2
[M-H]- 299.05928 177.9
[M+NH4]+ 318.10038 186.6
[M+K]+ 339.02972 176.1
[M+H-H2O]+ 283.06382 159.4
[M+HCOO]- 345.06476 187.5
[M+CH3COO]- 359.08041 214.6
[M+Na-2H]- 321.04123 173.3
[M]+ 300.06601 168.8
[M]- 300.06711 168.8
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.