CID 88069

4-methylphthalic anhydride

Structural Information

Molecular Formula
C9H6O3
SMILES
CC1=CC2=C(C=C1)C(=O)OC2=O
InChI
InChI=1S/C9H6O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3
InChIKey
ZOXBWJMCXHTKNU-UHFFFAOYSA-N
Compound name
5-methyl-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

3205
Patents

162.0317 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.03898 126.7
[M+Na]+ 185.02092 137.9
[M-H]- 161.02442 133.0
[M+NH4]+ 180.06552 149.7
[M+K]+ 200.99486 136.9
[M+H-H2O]+ 145.02896 122.5
[M+HCOO]- 207.02990 150.7
[M+CH3COO]- 221.04555 176.9
[M+Na-2H]- 183.00637 133.8
[M]+ 162.03115 129.5
[M]- 162.03225 129.5
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