CID 3056807

73840-01-4

Structural Information

Molecular Formula
C10H13N3O3S
SMILES
C1CC2C3C(C1O2)C(=O)N(C3=O)CSC(=N)N
InChI
InChI=1S/C10H13N3O3S/c11-10(12)17-3-13-8(14)6-4-1-2-5(16-4)7(6)9(13)15/h4-7H,1-3H2,(H3,11,12)
InChIKey
FISBNWXZJFJOHG-UHFFFAOYSA-N
Compound name
(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.06776 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.07504 156.0
[M+Na]+ 278.05698 164.2
[M-H]- 254.06048 159.4
[M+NH4]+ 273.10158 178.4
[M+K]+ 294.03092 162.8
[M+H-H2O]+ 238.06502 153.4
[M+HCOO]- 300.06596 170.5
[M+CH3COO]- 314.08161 197.6
[M+Na-2H]- 276.04243 154.8
[M]+ 255.06721 157.4
[M]- 255.06831 157.4
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.