CID 404017

Nsc720073

Structural Information

Molecular Formula
C19H29N3O3S
SMILES
CCCCCCCCNC(=O)SC1=CC=CC=C1C(=O)NCCC(=O)N
InChI
InChI=1S/C19H29N3O3S/c1-2-3-4-5-6-9-13-22-19(25)26-16-11-8-7-10-15(16)18(24)21-14-12-17(20)23/h7-8,10-11H,2-6,9,12-14H2,1H3,(H2,20,23)(H,21,24)(H,22,25)
InChIKey
XISJJISMOBKXNI-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-octylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

379.19296 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.20024 193.6
[M+Na]+ 402.18218 194.5
[M-H]- 378.18568 194.7
[M+NH4]+ 397.22678 204.3
[M+K]+ 418.15612 190.1
[M+H-H2O]+ 362.19022 184.4
[M+HCOO]- 424.19116 209.7
[M+CH3COO]- 438.20681 224.9
[M+Na-2H]- 400.16763 190.2
[M]+ 379.19241 196.1
[M]- 379.19351 196.1
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