CID 90155

23545-70-2

Structural Information

Molecular Formula
C7H14N2S
SMILES
CC(C)(CS)NCCC#N
InChI
InChI=1S/C7H14N2S/c1-7(2,6-10)9-5-3-4-8/h9-10H,3,5-6H2,1-2H3
InChIKey
BNTCGVPYCRNICE-UHFFFAOYSA-N
Compound name
3-[(2-methyl-1-sulfanylpropan-2-yl)amino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.08777 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.09505 138.5
[M+Na]+ 181.07699 146.8
[M-H]- 157.08049 140.0
[M+NH4]+ 176.12159 158.0
[M+K]+ 197.05093 146.2
[M+H-H2O]+ 141.08503 127.3
[M+HCOO]- 203.08597 152.9
[M+CH3COO]- 217.10162 192.8
[M+Na-2H]- 179.06244 142.2
[M]+ 158.08722 135.8
[M]- 158.08832 135.8
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

No patent data available for this compound.