CID 3070403

86398-87-0

Structural Information

Molecular Formula
C26H31F6N3O2
SMILES
CC(C)COCC(CN(C1=CC=CC(=C1)C(F)(F)F)C(=O)NC2=CC=CC(=C2)C(F)(F)F)N3CCCC3
InChI
InChI=1S/C26H31F6N3O2/c1-18(2)16-37-17-23(34-11-3-4-12-34)15-35(22-10-6-8-20(14-22)26(30,31)32)24(36)33-21-9-5-7-19(13-21)25(27,28)29/h5-10,13-14,18,23H,3-4,11-12,15-17H2,1-2H3,(H,33,36)
InChIKey
XCWOHJLMJXUBQV-UHFFFAOYSA-N
Compound name
1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1,3-bis[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.23206 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.23934 223.5
[M+Na]+ 554.22128 224.7
[M-H]- 530.22478 223.9
[M+NH4]+ 549.26588 228.5
[M+K]+ 570.19522 220.3
[M+H-H2O]+ 514.22932 208.4
[M+HCOO]- 576.23026 232.2
[M+CH3COO]- 590.24591 251.7
[M+Na-2H]- 552.20673 217.8
[M]+ 531.23151 215.5
[M]- 531.23261 215.5
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

No patent data available for this compound.