CID 3038228

2,5,8,10-tetraazatridec-12-enethioamide, n-2-propenyl-5-(2-propenylamino)thioxomethyl-9-thioxo-

Structural Information

Molecular Formula
C16H28N6S3
SMILES
C=CCNC(=S)NCCN(CCNC(=S)NCC=C)C(=S)NCC=C
InChI
InChI=1S/C16H28N6S3/c1-4-7-17-14(23)19-10-12-22(16(25)21-9-6-3)13-11-20-15(24)18-8-5-2/h4-6H,1-3,7-13H2,(H,21,25)(H2,17,19,23)(H2,18,20,24)
InChIKey
IEYATMTTWRPNMI-UHFFFAOYSA-N
Compound name
3-prop-2-enyl-1,1-bis[2-(prop-2-enylcarbamothioylamino)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.15375 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.16103 189.7
[M+Na]+ 423.14297 187.6
[M-H]- 399.14647 186.6
[M+NH4]+ 418.18757 198.5
[M+K]+ 439.11691 178.1
[M+H-H2O]+ 383.15101 179.0
[M+HCOO]- 445.15195 194.8
[M+CH3COO]- 459.16760 235.6
[M+Na-2H]- 421.12842 186.8
[M]+ 400.15320 185.4
[M]- 400.15430 185.4
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

No patent data available for this compound.