CID 8068410

581809-67-8

Structural Information

Molecular Formula
C18H14F3N3O
SMILES
C1=CC2=C(C=CN=C2)C(=C1)NC(=O)NCC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C18H14F3N3O/c19-18(20,21)14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
InChIKey
SJGVXVZUSQLLJB-UHFFFAOYSA-N
Compound name
1-isoquinolin-5-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

82
Patents

345.1089 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11618 177.1
[M+Na]+ 368.09812 184.2
[M-H]- 344.10162 179.2
[M+NH4]+ 363.14272 189.1
[M+K]+ 384.07206 177.9
[M+H-H2O]+ 328.10616 165.2
[M+HCOO]- 390.10710 195.1
[M+CH3COO]- 404.12275 215.1
[M+Na-2H]- 366.08357 183.6
[M]+ 345.10835 172.4
[M]- 345.10945 172.4
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

patents stripe