CID 506584

2-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-2h-1,3,5-triazine-4,6-diamine

Structural Information

Molecular Formula
C16H14ClN5O2
SMILES
C1OC2=C(O1)C=C(C=C2)C3N=C(N=C(N3C4=CC=C(C=C4)Cl)N)N
InChI
InChI=1S/C16H14ClN5O2/c17-10-2-4-11(5-3-10)22-14(20-15(18)21-16(22)19)9-1-6-12-13(7-9)24-8-23-12/h1-7,14H,8H2,(H4,18,19,20,21)
InChIKey
ZTWNMFHIZNETIY-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.0836 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.09088 181.9
[M+Na]+ 366.07282 191.9
[M-H]- 342.07632 189.5
[M+NH4]+ 361.11742 191.0
[M+K]+ 382.04676 187.0
[M+H-H2O]+ 326.08086 171.6
[M+HCOO]- 388.08180 194.9
[M+CH3COO]- 402.09745 191.9
[M+Na-2H]- 364.05827 184.7
[M]+ 343.08305 182.4
[M]- 343.08415 182.4
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.