CID 66276895

1514828-99-9

Structural Information

Molecular Formula
C11H13N5O
SMILES
C1COC2=CC=CC=C2C1NC3=NNC(=N3)N
InChI
InChI=1S/C11H13N5O/c12-10-14-11(16-15-10)13-8-5-6-17-9-4-2-1-3-7(8)9/h1-4,8H,5-6H2,(H4,12,13,14,15,16)
InChIKey
BDPNKLXIKMTWRC-UHFFFAOYSA-N
Compound name
3-N-(3,4-dihydro-2H-chromen-4-yl)-1H-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.11201 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.119286 148.7
[M+Na]+ 254.101228 155.9
[M-H]- 230.104734 151.3
[M+NH4]+ 249.145833 162.3
[M+K]+ 270.075168 152.0
[M+H-H2O]+ 214.109270 139.5
[M+HCOO]- 276.110211 167.2
[M+CH3COO]- 290.125861 159.5
[M+Na-2H]- 252.086676 155.6
[M]+ 231.11146142 143.9
[M]- 231.11255858 143.9
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.