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

7
Patents

172.97021 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.97749 132.5
[M+Na]+ 195.95943 143.2
[M-H]- 171.96293 138.4
[M+NH4]+ 191.00403 156.6
[M+K]+ 211.93337 139.6
[M+H-H2O]+ 155.96747 128.0
[M+HCOO]- 217.96841 151.8
[M+CH3COO]- 231.98406 178.2
[M+Na-2H]- 193.94488 135.9
[M]+ 172.96966 137.4
[M]- 172.97076 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