CID 9579092

Chembl3250566

Structural Information

Molecular Formula
C16H26N4S
SMILES
C/C(=N\NC(=S)NC(C)(C)CC(C)(C)C)/C1=CC=CC=N1
InChI
InChI=1S/C16H26N4S/c1-12(13-9-7-8-10-17-13)19-20-14(21)18-16(5,6)11-15(2,3)4/h7-10H,11H2,1-6H3,(H2,18,20,21)/b19-12+
InChIKey
SOUKYHYCSXDFEE-XDHOZWIPSA-N
Compound name
1-[(E)-1-pyridin-2-ylethylideneamino]-3-(2,4,4-trimethylpentan-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

306.1878 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.19508 176.4
[M+Na]+ 329.17702 179.8
[M-H]- 305.18052 179.2
[M+NH4]+ 324.22162 190.3
[M+K]+ 345.15096 176.4
[M+H-H2O]+ 289.18506 168.3
[M+HCOO]- 351.18600 191.7
[M+CH3COO]- 365.20165 214.0
[M+Na-2H]- 327.16247 179.1
[M]+ 306.18725 176.9
[M]- 306.18835 176.9
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

No patent data available for this compound.