CID 3041269

Brn 0629697

Structural Information

Molecular Formula
C18H18ClN5O
SMILES
C1=CC=C(C=C1)CCNC2=NC(=NC(=N2)N)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H18ClN5O/c19-14-6-8-15(9-7-14)25-12-16-22-17(20)24-18(23-16)21-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H3,20,21,22,23,24)
InChIKey
TVTSSGHJADIWJU-UHFFFAOYSA-N
Compound name
6-[(4-chlorophenoxy)methyl]-2-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.12 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.12728 182.4
[M+Na]+ 378.10922 190.1
[M-H]- 354.11272 187.3
[M+NH4]+ 373.15382 190.7
[M+K]+ 394.08316 182.4
[M+H-H2O]+ 338.11726 170.7
[M+HCOO]- 400.11820 199.5
[M+CH3COO]- 414.13385 191.5
[M+Na-2H]- 376.09467 188.5
[M]+ 355.11945 184.0
[M]- 355.12055 184.0
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

patents stripe