CID 138111714

2364382-35-2

Structural Information

Molecular Formula
C12H5ClN2O
SMILES
C1C(=C(C#N)C#N)C2=C(C1=O)C=C(C=C2)Cl
InChI
InChI=1S/C12H5ClN2O/c13-8-1-2-9-10(7(5-14)6-15)4-12(16)11(9)3-8/h1-3H,4H2
InChIKey
MABYCDQSGPPWTM-UHFFFAOYSA-N
Compound name
2-(5-chloro-3-oxoinden-1-ylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

228.00903 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.01631 165.3
[M+Na]+ 250.99825 178.2
[M-H]- 227.00175 169.4
[M+NH4]+ 246.04285 179.9
[M+K]+ 266.97219 169.5
[M+H-H2O]+ 211.00629 151.3
[M+HCOO]- 273.00723 174.3
[M+CH3COO]- 287.02288 218.5
[M+Na-2H]- 248.98370 165.2
[M]+ 228.00848 158.1
[M]- 228.00958 158.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe