CID 484958

Chembl7062

Structural Information

Molecular Formula
C16H17F3N4O
SMILES
C1CC2=C(CC1CC3=CC=C(C=C3)OC(F)(F)F)C(=NC(=N2)N)N
InChI
InChI=1S/C16H17F3N4O/c17-16(18,19)24-11-4-1-9(2-5-11)7-10-3-6-13-12(8-10)14(20)23-15(21)22-13/h1-2,4-5,10H,3,6-8H2,(H4,20,21,22,23)
InChIKey
XWYNMTCVJRLFSS-UHFFFAOYSA-N
Compound name
6-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

338.13544 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.142716 178.1
[M+Na]+ 361.124658 185.9
[M-H]- 337.128164 178.1
[M+NH4]+ 356.169263 189.0
[M+K]+ 377.098598 179.6
[M+H-H2O]+ 321.132700 166.1
[M+HCOO]- 383.133641 192.1
[M+CH3COO]- 397.149291 215.2
[M+Na-2H]- 359.110106 181.4
[M]+ 338.13489142 170.7
[M]- 338.13598858 170.7
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.