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

16
Patents

152.98845 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.99573 128.9
[M+Na]+ 175.97767 138.1
[M-H]- 151.98117 134.7
[M+NH4]+ 171.02227 152.6
[M+K]+ 191.95161 136.7
[M+H-H2O]+ 135.98571 123.4
[M+HCOO]- 197.98665 152.3
[M+CH3COO]- 212.00230 174.5
[M+Na-2H]- 173.96312 132.5
[M]+ 152.98790 131.8
[M]- 152.98900 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