CID 2812720

Mls001181843

Structural Information

Molecular Formula
C18H19N3O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N(CCC#N)CC2=CC=CC=C2
InChI
InChI=1S/C18H19N3O3S/c1-15-8-10-17(11-9-15)25(23,24)20-18(22)21(13-5-12-19)14-16-6-3-2-4-7-16/h2-4,6-11H,5,13-14H2,1H3,(H,20,22)
InChIKey
ZJEWJGKFNGCCMK-UHFFFAOYSA-N
Compound name
1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)sulfonylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

357.11472 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.121996 195.8
[M+Na]+ 380.103938 203.0
[M-H]- 356.107444 202.0
[M+NH4]+ 375.148543 207.0
[M+K]+ 396.077878 198.5
[M+H-H2O]+ 340.111980 180.6
[M+HCOO]- 402.112921 210.7
[M+CH3COO]- 416.128571 225.5
[M+Na-2H]- 378.089386 196.9
[M]+ 357.11417142 193.4
[M]- 357.11526858 193.4
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.