CID 132955

152886-85-6

Structural Information

Molecular Formula
C13H17N3O
SMILES
CCCN[C@@H]1CC2=C3C(=CC=C2)NC(=O)N3C1
InChI
InChI=1S/C13H17N3O/c1-2-6-14-10-7-9-4-3-5-11-12(9)16(8-10)13(17)15-11/h3-5,10,14H,2,6-8H2,1H3,(H,15,17)/t10-/m1/s1
InChIKey
XTWUNLMHXDDOMD-SNVBAGLBSA-N
Compound name
(10R)-10-(propylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

1
Patents

231.13716 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.14444 150.8
[M+Na]+ 254.12638 159.9
[M-H]- 230.12988 151.8
[M+NH4]+ 249.17098 169.8
[M+K]+ 270.10032 154.6
[M+H-H2O]+ 214.13442 143.4
[M+HCOO]- 276.13536 170.4
[M+CH3COO]- 290.15101 162.7
[M+Na-2H]- 252.11183 157.7
[M]+ 231.13661 151.3
[M]- 231.13771 151.3
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