CID 138238

1,4-butane diisothiocyanate

Structural Information

Molecular Formula
C6H8N2S2
SMILES
C(CCN=C=S)CN=C=S
InChI
InChI=1S/C6H8N2S2/c9-5-7-3-1-2-4-8-6-10/h1-4H2
InChIKey
RRSISCMPUAGVJN-UHFFFAOYSA-N
Compound name
1,4-diisothiocyanatobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

585
Patents

172.0129 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.020176 133.0
[M+Na]+ 195.002118 140.5
[M-H]- 171.005624 135.8
[M+NH4]+ 190.046723 154.5
[M+K]+ 210.976058 136.5
[M+H-H2O]+ 155.010160 126.5
[M+HCOO]- 217.011101 150.5
[M+CH3COO]- 231.026751 185.9
[M+Na-2H]- 192.987566 135.4
[M]+ 172.01235142 135.9
[M]- 172.01344858 135.9
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