CID 6693

1,8-naphthalic anhydride

Structural Information

Molecular Formula
C12H6O3
SMILES
C1=CC2=C3C(=C1)C(=O)OC(=O)C3=CC=C2
InChI
InChI=1S/C12H6O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h1-6H
InChIKey
GRSMWKLPSNHDHA-UHFFFAOYSA-N
Compound name
3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

41
References

22647
Patents

198.0317 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.03898 135.5
[M+Na]+ 221.02092 145.7
[M-H]- 197.02442 141.6
[M+NH4]+ 216.06552 156.1
[M+K]+ 236.99486 143.6
[M+H-H2O]+ 181.02896 129.4
[M+HCOO]- 243.02990 156.1
[M+CH3COO]- 257.04555 149.9
[M+Na-2H]- 219.00637 145.8
[M]+ 198.03115 137.7
[M]- 198.03225 137.7
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