CID 25160

N-methylisatoic anhydride

Structural Information

Molecular Formula
C9H7NO3
SMILES
CN1C2=CC=CC=C2C(=O)OC1=O
InChI
InChI=1S/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3
InChIKey
KJMRWDHBVCNLTQ-UHFFFAOYSA-N
Compound name
1-methyl-3,1-benzoxazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

36
References

1575
Patents

177.04259 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 129.5
[M+Na]+ 200.03181 141.8
[M-H]- 176.03531 134.7
[M+NH4]+ 195.07641 148.8
[M+K]+ 216.00575 140.4
[M+H-H2O]+ 160.03985 123.2
[M+HCOO]- 222.04079 152.8
[M+CH3COO]- 236.05644 179.5
[M+Na-2H]- 198.01726 139.8
[M]+ 177.04204 133.5
[M]- 177.04314 133.5
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