CID 3060964

C 5324

Structural Information

Molecular Formula
C22H28ClN3O2
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)N(CCN2CCCC2)CC3=CC=C(C=C3)OC
InChI
InChI=1S/C22H28ClN3O2/c1-17-6-5-7-20(23)21(17)24-22(27)26(15-14-25-12-3-4-13-25)16-18-8-10-19(28-2)11-9-18/h5-11H,3-4,12-16H2,1-2H3,(H,24,27)
InChIKey
AILGQRFTBDZNJC-UHFFFAOYSA-N
Compound name
3-(2-chloro-6-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.187 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.19428 199.4
[M+Na]+ 424.17622 203.3
[M-H]- 400.17972 208.1
[M+NH4]+ 419.22082 211.2
[M+K]+ 440.15016 198.2
[M+H-H2O]+ 384.18426 189.3
[M+HCOO]- 446.18520 216.5
[M+CH3COO]- 460.20085 227.9
[M+Na-2H]- 422.16167 197.4
[M]+ 401.18645 201.8
[M]- 401.18755 201.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe