CID 5082818

Cap-1

Structural Information

Molecular Formula
C18H24ClN3O2S
SMILES
CC1=C(C=C(C=C1)NC(=O)NCCSCC2=CC=C(O2)CN(C)C)Cl
InChI
InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)
InChIKey
WEYNBWVKOYCCQT-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-methylphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

685
Patents

381.12778 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.13506 195.0
[M+Na]+ 404.11700 200.9
[M-H]- 380.12050 203.7
[M+NH4]+ 399.16160 208.8
[M+K]+ 420.09094 196.7
[M+H-H2O]+ 364.12504 187.4
[M+HCOO]- 426.12598 211.1
[M+CH3COO]- 440.14163 225.6
[M+Na-2H]- 402.10245 193.5
[M]+ 381.12723 202.8
[M]- 381.12833 202.8
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