CID 511983

1-(3-chloro-4-methyl-phenyl)-3-[2-[[5-[(isopropylamino)methyl]-2-furyl]methylsulfanyl]ethyl]urea

Structural Information

Molecular Formula
C19H26ClN3O2S
SMILES
CC1=C(C=C(C=C1)NC(=O)NCCSCC2=CC=C(O2)CNC(C)C)Cl
InChI
InChI=1S/C19H26ClN3O2S/c1-13(2)22-11-16-6-7-17(25-16)12-26-9-8-21-19(24)23-15-5-4-14(3)18(20)10-15/h4-7,10,13,22H,8-9,11-12H2,1-3H3,(H2,21,23,24)
InChIKey
VOARWWYMGFPGAY-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-methylphenyl)-3-[2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.14343 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.15071 198.7
[M+Na]+ 418.13265 203.6
[M-H]- 394.13615 205.7
[M+NH4]+ 413.17725 211.2
[M+K]+ 434.10659 198.5
[M+H-H2O]+ 378.14069 191.2
[M+HCOO]- 440.14163 213.0
[M+CH3COO]- 454.15728 226.3
[M+Na-2H]- 416.11810 196.4
[M]+ 395.14288 204.9
[M]- 395.14398 204.9
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.