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

1
Patents

248.10957 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11685 164.8
[M+Na]+ 271.09879 171.0
[M-H]- 247.10229 170.0
[M+NH4]+ 266.14339 180.7
[M+K]+ 287.07273 169.4
[M+H-H2O]+ 231.10683 150.2
[M+HCOO]- 293.10777 181.9
[M+CH3COO]- 307.12342 215.4
[M+Na-2H]- 269.08424 166.0
[M]+ 248.10902 161.1
[M]- 248.11012 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