CID 86650893

(e)-n'-(2-cyano-4-(3-(1-hydroxy-2-methylpropan-2-yl)thioureido)phenyl)-n,n-dimethylformimidamide

Structural Information

Molecular Formula
C15H21N5OS
SMILES
CC(C)(CO)NC(=S)NC1=CC(=C(C=C1)N=CN(C)C)C#N
InChI
InChI=1S/C15H21N5OS/c1-15(2,9-21)19-14(22)18-12-5-6-13(11(7-12)8-16)17-10-20(3)4/h5-7,10,21H,9H2,1-4H3,(H2,18,19,22)
InChIKey
VNKYLVIITITJCY-UHFFFAOYSA-N
Compound name
1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

319.14667 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.15395 185.7
[M+Na]+ 342.13589 191.2
[M-H]- 318.13939 189.6
[M+NH4]+ 337.18049 198.3
[M+K]+ 358.10983 189.1
[M+H-H2O]+ 302.14393 171.2
[M+HCOO]- 364.14487 201.0
[M+CH3COO]- 378.16052 227.9
[M+Na-2H]- 340.12134 185.9
[M]+ 319.14612 181.5
[M]- 319.14722 181.5
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