CID 483227

Chembl267437

Structural Information

Molecular Formula
C16H17F3N4
SMILES
C1CC2=C(CC1CC3=CC(=CC=C3)C(F)(F)F)C(=NC(=N2)N)N
InChI
InChI=1S/C16H17F3N4/c17-16(18,19)11-3-1-2-9(7-11)6-10-4-5-13-12(8-10)14(20)23-15(21)22-13/h1-3,7,10H,4-6,8H2,(H4,20,21,22,23)
InChIKey
ZTBLNWBSVGJVID-UHFFFAOYSA-N
Compound name
6-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

322.14053 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.14781 175.3
[M+Na]+ 345.12975 183.3
[M-H]- 321.13325 175.3
[M+NH4]+ 340.17435 187.0
[M+K]+ 361.10369 176.3
[M+H-H2O]+ 305.13779 163.5
[M+HCOO]- 367.13873 189.1
[M+CH3COO]- 381.15438 213.0
[M+Na-2H]- 343.11520 178.4
[M]+ 322.13998 166.5
[M]- 322.14108 166.5
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.