CID 54595493

2-chloro-5-(isocyanatomethyl)thiophene

Structural Information

Molecular Formula
C6H4ClNOS
SMILES
C1=C(SC(=C1)Cl)CN=C=O
InChI
InChI=1S/C6H4ClNOS/c7-6-2-1-5(10-6)3-8-4-9/h1-2H,3H2
InChIKey
ODROEJYBUKKTJU-UHFFFAOYSA-N
Compound name
2-chloro-5-(isocyanatomethyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

172.97021 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.977486 132.5
[M+Na]+ 195.959428 143.2
[M-H]- 171.962934 138.4
[M+NH4]+ 191.004033 156.6
[M+K]+ 211.933368 139.6
[M+H-H2O]+ 155.967470 128.0
[M+HCOO]- 217.968411 151.8
[M+CH3COO]- 231.984061 178.2
[M+Na-2H]- 193.944876 135.9
[M]+ 172.96966142 137.4
[M]- 172.97075858 137.4
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

patents stripe