CID 23333768

2-chloro-5-isocyanatothiophene

Structural Information

Molecular Formula
C5H2ClNOS
SMILES
C1=C(SC(=C1)Cl)N=C=O
InChI
InChI=1S/C5H2ClNOS/c6-4-1-2-5(9-4)7-3-8/h1-2H
InChIKey
ACYONAAFLZGBSL-UHFFFAOYSA-N
Compound name
2-chloro-5-isocyanatothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

158.95456 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.96184 127.9
[M+Na]+ 181.94378 139.1
[M-H]- 157.94728 134.0
[M+NH4]+ 176.98838 152.6
[M+K]+ 197.91772 135.7
[M+H-H2O]+ 141.95182 123.6
[M+HCOO]- 203.95276 147.6
[M+CH3COO]- 217.96841 175.2
[M+Na-2H]- 179.92923 131.8
[M]+ 158.95401 132.5
[M]- 158.95511 132.5
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

patents stripe