CID 3024665

1-(2-cyanoethyl)-2,2-dimethyl-n-phenylhydrazinecarbothioamide

Structural Information

Molecular Formula
C12H16N4S
SMILES
CN(C)N(CCC#N)C(=S)NC1=CC=CC=C1
InChI
InChI=1S/C12H16N4S/c1-15(2)16(10-6-9-13)12(17)14-11-7-4-3-5-8-11/h3-5,7-8H,6,10H2,1-2H3,(H,14,17)
InChIKey
REBPCPRAQBBGOU-UHFFFAOYSA-N
Compound name
1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

248.10957 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.116846 164.8
[M+Na]+ 271.098788 171.0
[M-H]- 247.102294 170.0
[M+NH4]+ 266.143393 180.7
[M+K]+ 287.072728 169.4
[M+H-H2O]+ 231.106830 150.2
[M+HCOO]- 293.107771 181.9
[M+CH3COO]- 307.123421 215.4
[M+Na-2H]- 269.084236 166.0
[M]+ 248.10902142 161.1
[M]- 248.11011858 161.1
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