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]+ 301.073836 172.2
[M+Na]+ 323.055778 183.2
[M-H]- 299.059284 177.9
[M+NH4]+ 318.100383 186.6
[M+K]+ 339.029718 176.1
[M+H-H2O]+ 283.063820 159.4
[M+HCOO]- 345.064761 187.5
[M+CH3COO]- 359.080411 214.6
[M+Na-2H]- 321.041226 173.3
[M]+ 300.06601142 168.8
[M]- 300.06710858 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.