CID 120824

((dimethylamino)methyl)ethylene thiocyanate

Structural Information

Molecular Formula
C7H11N3S2
SMILES
CN(C)CC(CSC#N)SC#N
InChI
InChI=1S/C7H11N3S2/c1-10(2)3-7(12-6-9)4-11-5-8/h7H,3-4H2,1-2H3
InChIKey
BBTGNBWDYMCHGL-UHFFFAOYSA-N
Compound name
[1-(dimethylamino)-3-thiocyanatopropan-2-yl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

201.03944 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.04672 158.2
[M+Na]+ 224.02866 166.4
[M-H]- 200.03216 162.6
[M+NH4]+ 219.07326 171.9
[M+K]+ 240.00260 166.9
[M+H-H2O]+ 184.03670 143.6
[M+HCOO]- 246.03764 163.3
[M+CH3COO]- 260.05329 219.9
[M+Na-2H]- 222.01411 157.0
[M]+ 201.03889 153.5
[M]- 201.03999 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe