CID 3060895

78371-85-4

Structural Information

Molecular Formula
C21H25Cl2N3O
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)N(CCN2CCCC2)C3=C(C=CC=C3Cl)C
InChI
InChI=1S/C21H25Cl2N3O/c1-15-7-5-9-17(22)19(15)24-21(27)26(14-13-25-11-3-4-12-25)20-16(2)8-6-10-18(20)23/h5-10H,3-4,11-14H2,1-2H3,(H,24,27)
InChIKey
VXMTWLMAHHEEAY-UHFFFAOYSA-N
Compound name
1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.13748 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.14476 200.0
[M+Na]+ 428.12670 206.0
[M-H]- 404.13020 208.4
[M+NH4]+ 423.17130 212.6
[M+K]+ 444.10064 199.2
[M+H-H2O]+ 388.13474 190.9
[M+HCOO]- 450.13568 212.1
[M+CH3COO]- 464.15133 227.9
[M+Na-2H]- 426.11215 196.9
[M]+ 405.13693 202.5
[M]- 405.13803 202.5
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