CID 469975

1,3-diisopropyl-2-[2-(isopropylamino)ethyl]isothiourea

Structural Information

Molecular Formula
C12H27N3S
SMILES
CC(C)NCCSC(=NC(C)C)NC(C)C
InChI
InChI=1S/C12H27N3S/c1-9(2)13-7-8-16-12(14-10(3)4)15-11(5)6/h9-11,13H,7-8H2,1-6H3,(H,14,15)
InChIKey
DBXAFOLFEHBHQN-UHFFFAOYSA-N
Compound name
2-(propan-2-ylamino)ethyl N,N'-di(propan-2-yl)carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

245.19257 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.19985 164.6
[M+Na]+ 268.18179 166.4
[M-H]- 244.18529 165.2
[M+NH4]+ 263.22639 182.1
[M+K]+ 284.15573 165.5
[M+H-H2O]+ 228.18983 157.1
[M+HCOO]- 290.19077 181.1
[M+CH3COO]- 304.20642 206.8
[M+Na-2H]- 266.16724 161.7
[M]+ 245.19202 165.9
[M]- 245.19312 165.9
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.