CID 44436052

1423025-91-5

Structural Information

Molecular Formula
C9H10N2
SMILES
C1CC2C3=C(C1N2)C=CC=N3
InChI
InChI=1S/C9H10N2/c1-2-6-7-3-4-8(11-7)9(6)10-5-1/h1-2,5,7-8,11H,3-4H2
InChIKey
CCTCPRSPWROPKQ-UHFFFAOYSA-N
Compound name
3,11-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

146.0844 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.09168 129.4
[M+Na]+ 169.07362 138.4
[M-H]- 145.07712 129.6
[M+NH4]+ 164.11822 153.7
[M+K]+ 185.04756 134.8
[M+H-H2O]+ 129.08166 123.4
[M+HCOO]- 191.08260 148.2
[M+CH3COO]- 205.09825 142.6
[M+Na-2H]- 167.05907 135.8
[M]+ 146.08385 127.2
[M]- 146.08495 127.2
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