CID 20813

4685-18-1

Structural Information

Molecular Formula
C7H7N5O
SMILES
C1=COC(=C1)C2=NC(=NC(=N2)N)N
InChI
InChI=1S/C7H7N5O/c8-6-10-5(11-7(9)12-6)4-2-1-3-13-4/h1-3H,(H4,8,9,10,11,12)
InChIKey
ZIXSZSGPTZTMBU-UHFFFAOYSA-N
Compound name
6-(furan-2-yl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

177.06506 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.07234 134.7
[M+Na]+ 200.05428 144.7
[M-H]- 176.05778 138.4
[M+NH4]+ 195.09888 150.3
[M+K]+ 216.02822 142.5
[M+H-H2O]+ 160.06232 125.9
[M+HCOO]- 222.06326 158.4
[M+CH3COO]- 236.07891 148.1
[M+Na-2H]- 198.03973 142.0
[M]+ 177.06451 133.2
[M]- 177.06561 133.2
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