CID 13813480

1936-96-5

Structural Information

Molecular Formula
C6H9NS
SMILES
CC(=CCSC#N)C
InChI
InChI=1S/C6H9NS/c1-6(2)3-4-8-5-7/h3H,4H2,1-2H3
InChIKey
QWQGGPZHETYGOZ-UHFFFAOYSA-N
Compound name
3-methylbut-2-enyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

127.04557 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.052846 127.7
[M+Na]+ 150.034788 137.2
[M-H]- 126.038294 129.6
[M+NH4]+ 145.079393 148.6
[M+K]+ 166.008728 136.2
[M+H-H2O]+ 110.042830 116.9
[M+HCOO]- 172.043771 142.3
[M+CH3COO]- 186.059421 184.9
[M+Na-2H]- 148.020236 130.3
[M]+ 127.04502142 124.8
[M]- 127.04611858 124.8
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