CID 137713

3-chloropropyl isothiocyanate

Structural Information

Molecular Formula
C4H6ClNS
SMILES
C(CN=C=S)CCl
InChI
InChI=1S/C4H6ClNS/c5-2-1-3-6-4-7/h1-3H2
InChIKey
ZGFOBQSQLJDLKV-UHFFFAOYSA-N
Compound name
1-chloro-3-isothiocyanatopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

134.99095 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.99823 122.9
[M+Na]+ 157.98017 131.9
[M-H]- 133.98367 125.1
[M+NH4]+ 153.02477 146.6
[M+K]+ 173.95411 128.8
[M+H-H2O]+ 117.98821 119.1
[M+HCOO]- 179.98915 140.1
[M+CH3COO]- 194.00480 174.0
[M+Na-2H]- 155.96562 127.6
[M]+ 134.99040 126.7
[M]- 134.99150 126.7
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