CID 406756

Nsc725036

Structural Information

Molecular Formula
C23H28N2O3S
SMILES
CCCCCCNC(=O)CNC(=O)C1=CC=CC=C1SC(=O)C2=CC=CC=C2C
InChI
InChI=1S/C23H28N2O3S/c1-3-4-5-10-15-24-21(26)16-25-22(27)19-13-8-9-14-20(19)29-23(28)18-12-7-6-11-17(18)2/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,24,26)(H,25,27)
InChIKey
CGUZWOCZKURNQH-UHFFFAOYSA-N
Compound name
S-[2-[[2-(hexylamino)-2-oxoethyl]carbamoyl]phenyl] 2-methylbenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

412.18207 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18935 202.1
[M+Na]+ 435.17129 204.5
[M-H]- 411.17479 207.3
[M+NH4]+ 430.21589 212.0
[M+K]+ 451.14523 199.1
[M+H-H2O]+ 395.17933 192.6
[M+HCOO]- 457.18027 218.3
[M+CH3COO]- 471.19592 229.1
[M+Na-2H]- 433.15674 199.4
[M]+ 412.18152 205.8
[M]- 412.18262 205.8
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