CID 141351

27421-70-1

Structural Information

Molecular Formula
C6H12N2S
SMILES
CN(C)CCCN=C=S
InChI
InChI=1S/C6H12N2S/c1-8(2)5-3-4-7-6-9/h3-5H2,1-2H3
InChIKey
LDXHWJITNCSIJC-UHFFFAOYSA-N
Compound name
3-isothiocyanato-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

147
Patents

144.07211 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.07939 130.0
[M+Na]+ 167.06133 136.8
[M-H]- 143.06483 133.3
[M+NH4]+ 162.10593 152.8
[M+K]+ 183.03527 136.3
[M+H-H2O]+ 127.06937 124.0
[M+HCOO]- 189.07031 152.4
[M+CH3COO]- 203.08596 184.4
[M+Na-2H]- 165.04678 133.8
[M]+ 144.07156 133.3
[M]- 144.07266 133.3
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