CID 19770

Brn 4140797

Structural Information

Molecular Formula
C13H15ClN2O
SMILES
CC1C2=C3C(=C(NC3=C(C=C2)Cl)CO)CCN1
InChI
InChI=1S/C13H15ClN2O/c1-7-8-2-3-10(14)13-12(8)9(4-5-15-7)11(6-17)16-13/h2-3,7,15-17H,4-6H2,1H3
InChIKey
DCOVDJHRNPZGEB-UHFFFAOYSA-N
Compound name
(5-chloro-9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0873 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09458 155.4
[M+Na]+ 273.07652 165.6
[M-H]- 249.08002 155.7
[M+NH4]+ 268.12112 172.9
[M+K]+ 289.05046 161.8
[M+H-H2O]+ 233.08456 149.6
[M+HCOO]- 295.08550 166.3
[M+CH3COO]- 309.10115 166.2
[M+Na-2H]- 271.06197 159.4
[M]+ 250.08675 153.0
[M]- 250.08785 153.0
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.