CID 6424833

7-nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride

Structural Information

Molecular Formula
C9H10N2O2
SMILES
C1CNCC2=C1C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5,10H,3-4,6H2
InChIKey
YPRWYZSUBZXORL-UHFFFAOYSA-N
Compound name
7-nitro-1,2,3,4-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

843
Patents

178.07423 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.081506 133.7
[M+Na]+ 201.063448 139.6
[M-H]- 177.066954 135.1
[M+NH4]+ 196.108053 151.7
[M+K]+ 217.037388 132.6
[M+H-H2O]+ 161.071490 131.8
[M+HCOO]- 223.072431 153.7
[M+CH3COO]- 237.088081 171.8
[M+Na-2H]- 199.048896 143.2
[M]+ 178.07368142 127.5
[M]- 178.07477858 127.5
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