CID 6439701

Butenyl isothiocyanate

Structural Information

Molecular Formula
C5H7NS
SMILES
CC/C=C/N=C=S
InChI
InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h3-4H,2H2,1H3/b4-3+
InChIKey
XDDPFUCCKIMFOG-ONEGZZNKSA-N
Compound name
(E)-1-isothiocyanatobut-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

35
Patents

113.02992 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.03720 120.0
[M+Na]+ 136.01914 128.3
[M-H]- 112.02264 122.2
[M+NH4]+ 131.06374 143.8
[M+K]+ 151.99308 126.4
[M+H-H2O]+ 96.027180 115.1
[M+HCOO]- 158.02812 141.6
[M+CH3COO]- 172.04377 171.5
[M+Na-2H]- 134.00459 124.7
[M]+ 113.02937 121.7
[M]- 113.03047 121.7
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