CID 3043935

Brn 0629699

Structural Information

Molecular Formula
C18H18IN5O
SMILES
C1=CC=C(C=C1)CCNC2=NC(=NC(=N2)N)COC3=CC=C(C=C3)I
InChI
InChI=1S/C18H18IN5O/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
QWYUKCDONNRUNC-UHFFFAOYSA-N
Compound name
6-[(4-iodophenoxy)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

447.0556 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.06288 191.2
[M+Na]+ 470.04482 190.8
[M-H]- 446.04832 188.7
[M+NH4]+ 465.08942 194.7
[M+K]+ 486.01876 190.1
[M+H-H2O]+ 430.05286 175.5
[M+HCOO]- 492.05380 207.3
[M+CH3COO]- 506.06945 195.6
[M+Na-2H]- 468.03027 185.5
[M]+ 447.05505 187.7
[M]- 447.05615 187.7
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.