CID 12608539

Thiophene-2-carbonyl isocyanate

Structural Information

Molecular Formula
C6H3NO2S
SMILES
C1=CSC(=C1)C(=O)N=C=O
InChI
InChI=1S/C6H3NO2S/c8-4-7-6(9)5-2-1-3-10-5/h1-3H
InChIKey
AGXGGAVHNIUTIJ-UHFFFAOYSA-N
Compound name
thiophene-2-carbonyl isocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

152.98845 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.995726 128.9
[M+Na]+ 175.977668 138.1
[M-H]- 151.981174 134.7
[M+NH4]+ 171.022273 152.6
[M+K]+ 191.951608 136.7
[M+H-H2O]+ 135.985710 123.4
[M+HCOO]- 197.986651 152.3
[M+CH3COO]- 212.002301 174.5
[M+Na-2H]- 173.963116 132.5
[M]+ 152.98790142 131.8
[M]- 152.98899858 131.8
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

patents stripe