CID 162320

38668-46-1

Structural Information

Molecular Formula
C9H13N7
SMILES
CC1=NC=CN1CCC2=NC(=NC(=N2)N)N
InChI
InChI=1S/C9H13N7/c1-6-12-3-5-16(6)4-2-7-13-8(10)15-9(11)14-7/h3,5H,2,4H2,1H3,(H4,10,11,13,14,15)
InChIKey
DRQWQDPSMJHCCM-UHFFFAOYSA-N
Compound name
6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

612
Patents

219.12325 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13053 149.9
[M+Na]+ 242.11247 160.0
[M-H]- 218.11597 150.4
[M+NH4]+ 237.15707 162.7
[M+K]+ 258.08641 155.4
[M+H-H2O]+ 202.12051 139.7
[M+HCOO]- 264.12145 170.9
[M+CH3COO]- 278.13710 161.2
[M+Na-2H]- 240.09792 154.8
[M]+ 219.12270 148.5
[M]- 219.12380 148.5
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