CID 69747

718-43-4

Structural Information

Molecular Formula
C9H8ClN5
SMILES
C1=CC(=CC(=C1)Cl)NC2=NC=NC(=N2)N
InChI
InChI=1S/C9H8ClN5/c10-6-2-1-3-7(4-6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)
InChIKey
VCOVYIZDTWXVSB-UHFFFAOYSA-N
Compound name
2-N-(3-chlorophenyl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

221.04683 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05411 145.4
[M+Na]+ 244.03605 155.1
[M-H]- 220.03955 147.9
[M+NH4]+ 239.08065 159.6
[M+K]+ 260.00999 149.4
[M+H-H2O]+ 204.04409 136.4
[M+HCOO]- 266.04503 164.1
[M+CH3COO]- 280.06068 157.4
[M+Na-2H]- 242.02150 154.3
[M]+ 221.04628 144.6
[M]- 221.04738 144.6
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

patents stripe