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

581
Patents

172.0129 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.02018 138.1
[M+Na]+ 195.00212 146.7
[M+NH4]+ 190.04672 146.4
[M+K]+ 210.97606 135.9
[M-H]- 171.00562 139.6
[M+Na-2H]- 192.98757 141.1
[M]+ 172.01235 140.4
[M]- 172.01345 140.4
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