CID 456510

6-[2-[4-(trifluoromethyl)phenyl]ethyl]pteridine-2,4-diamine

Structural Information

Molecular Formula
C15H13F3N6
SMILES
C1=CC(=CC=C1CCC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(F)(F)F
InChI
InChI=1S/C15H13F3N6/c16-15(17,18)9-4-1-8(2-5-9)3-6-10-7-21-13-11(22-10)12(19)23-14(20)24-13/h1-2,4-5,7H,3,6H2,(H4,19,20,21,23,24)
InChIKey
SOOMNMGRYVDBJR-UHFFFAOYSA-N
Compound name
6-[2-[4-(trifluoromethyl)phenyl]ethyl]pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1154 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.12268 179.2
[M+Na]+ 357.10462 189.7
[M-H]- 333.10812 177.5
[M+NH4]+ 352.14922 187.8
[M+K]+ 373.07856 181.7
[M+H-H2O]+ 317.11266 166.2
[M+HCOO]- 379.11360 193.4
[M+CH3COO]- 393.12925 187.6
[M+Na-2H]- 355.09007 185.1
[M]+ 334.11485 174.0
[M]- 334.11595 174.0
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.