CID 384156

Nsc673447

Structural Information

Molecular Formula
C13H13NO4
SMILES
CN1C(=O)C2C3C=CC(C2C1=O)(O3)COCC#C
InChI
InChI=1S/C13H13NO4/c1-3-6-17-7-13-5-4-8(18-13)9-10(13)12(16)14(2)11(9)15/h1,4-5,8-10H,6-7H2,2H3
InChIKey
NNCFMBDCZRRLBH-UHFFFAOYSA-N
Compound name
2-methyl-7-(prop-2-ynoxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.08446 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 151.7
[M+Na]+ 270.07368 165.4
[M-H]- 246.07718 153.9
[M+NH4]+ 265.11828 173.9
[M+K]+ 286.04762 158.5
[M+H-H2O]+ 230.08172 142.3
[M+HCOO]- 292.08266 165.9
[M+CH3COO]- 306.09831 200.3
[M+Na-2H]- 268.05913 153.4
[M]+ 247.08391 151.5
[M]- 247.08501 151.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.