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]+ 232.11929 148.7
[M+Na]+ 254.10123 155.9
[M-H]- 230.10473 151.3
[M+NH4]+ 249.14583 162.3
[M+K]+ 270.07517 152.0
[M+H-H2O]+ 214.10927 139.5
[M+HCOO]- 276.11021 167.2
[M+CH3COO]- 290.12586 159.5
[M+Na-2H]- 252.08668 155.6
[M]+ 231.11146 143.9
[M]- 231.11256 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.