CID 12985378

Chembl4067210

Structural Information

Molecular Formula
C13H17N3O
SMILES
C[C@@H](CN1C2=C(C=CC3=C2CCCO3)C=N1)N
InChI
InChI=1S/C13H17N3O/c1-9(14)8-16-13-10(7-15-16)4-5-12-11(13)3-2-6-17-12/h4-5,7,9H,2-3,6,8,14H2,1H3/t9-/m0/s1
InChIKey
FJRIVFVALIEIOY-VIFPVBQESA-N
Compound name
(2S)-1-(8,9-dihydro-7H-pyrano[2,3-g]indazol-1-yl)propan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

231.13716 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.14444 151.7
[M+Na]+ 254.12638 159.9
[M-H]- 230.12988 154.6
[M+NH4]+ 249.17098 169.2
[M+K]+ 270.10032 157.0
[M+H-H2O]+ 214.13442 143.9
[M+HCOO]- 276.13536 170.0
[M+CH3COO]- 290.15101 163.6
[M+Na-2H]- 252.11183 157.6
[M]+ 231.13661 151.5
[M]- 231.13771 151.5
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