CID 302715

73806-12-9

Structural Information

Molecular Formula
C11H14N2O3S
SMILES
CN(C)C(=S)N1C(=O)C2C3CCC(C2C1=O)O3
InChI
InChI=1S/C11H14N2O3S/c1-12(2)11(17)13-9(14)7-5-3-4-6(16-5)8(7)10(13)15/h5-8H,3-4H2,1-2H3
InChIKey
YYPBHKYICPGEFO-UHFFFAOYSA-N
Compound name
N,N-dimethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.07251 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.079786 159.3
[M+Na]+ 277.061728 168.2
[M-H]- 253.065234 164.6
[M+NH4]+ 272.106333 183.1
[M+K]+ 293.035668 168.2
[M+H-H2O]+ 237.069770 157.1
[M+HCOO]- 299.070711 173.5
[M+CH3COO]- 313.086361 198.6
[M+Na-2H]- 275.047176 156.7
[M]+ 254.07196142 163.7
[M]- 254.07305858 163.7
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.