CID 120947

Thiocyanic acid, 2-(dimethylamino)trimethylene ester

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
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

literature stripe

Patent stripe

patents stripe