CID 138661

2-chloroethyl isothiocyanate

Structural Information

Molecular Formula
C3H4ClNS
SMILES
C(CCl)N=C=S
InChI
InChI=1S/C3H4ClNS/c4-1-2-5-3-6/h1-2H2
InChIKey
ZUWFBQUHBOUPFK-UHFFFAOYSA-N
Compound name
1-chloro-2-isothiocyanatoethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

546
Patents

120.975296 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.982572 118.4
[M+Na]+ 143.964514 127.8
[M-H]- 119.968020 120.8
[M+NH4]+ 139.009119 142.7
[M+K]+ 159.938454 125.0
[M+H-H2O]+ 103.972556 114.8
[M+HCOO]- 165.973497 135.9
[M+CH3COO]- 179.989147 171.0
[M+Na-2H]- 141.949962 123.6
[M]+ 120.97474742 121.8
[M]- 120.97584458 121.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe