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]+ 248.091736 151.7
[M+Na]+ 270.073678 165.4
[M-H]- 246.077184 153.9
[M+NH4]+ 265.118283 173.9
[M+K]+ 286.047618 158.5
[M+H-H2O]+ 230.081720 142.3
[M+HCOO]- 292.082661 165.9
[M+CH3COO]- 306.098311 200.3
[M+Na-2H]- 268.059126 153.4
[M]+ 247.08391142 151.5
[M]- 247.08500858 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.