CID 3025258

102367-29-3

Structural Information

Molecular Formula
C11H6N2O3S
SMILES
C1=CC2=C3C(=C1O2)C(=O)N(C3=O)CCSC#N
InChI
InChI=1S/C11H6N2O3S/c12-5-17-4-3-13-10(14)8-6-1-2-7(16-6)9(8)11(13)15/h1-2H,3-4H2
InChIKey
KIBMFAFKVSJJBU-UHFFFAOYSA-N
Compound name
2-(1,3-dioxo-4,7-epoxyisoindol-2-yl)ethyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.00992 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.01720 157.5
[M+Na]+ 268.99914 173.7
[M-H]- 245.00264 162.4
[M+NH4]+ 264.04374 179.4
[M+K]+ 284.97308 169.0
[M+H-H2O]+ 229.00718 147.8
[M+HCOO]- 291.00812 173.7
[M+CH3COO]- 305.02377 170.8
[M+Na-2H]- 266.98459 159.0
[M]+ 246.00937 162.5
[M]- 246.01047 162.5
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.