CID 77672

4-chloro-1,8-naphthalic anhydride

Structural Information

Molecular Formula
C12H5ClO3
SMILES
C1=CC2=C(C=CC3=C2C(=C1)C(=O)OC3=O)Cl
InChI
InChI=1S/C12H5ClO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H
InChIKey
UJEUBSWHCGDJQU-UHFFFAOYSA-N
Compound name
8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

1408
Patents

231.99272 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.00000 141.5
[M+Na]+ 254.98194 158.6
[M+NH4]+ 250.02654 151.8
[M+K]+ 270.95588 150.6
[M-H]- 230.98544 146.1
[M+Na-2H]- 252.96739 147.7
[M]+ 231.99217 145.8
[M]- 231.99327 145.8
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