CID 154876037

5,7-dichloro-2-nitroso-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

Structural Information

Molecular Formula
C10H8Cl2N2O3
SMILES
C1CN(CC2=CC(=C(C(=C21)Cl)C(=O)O)Cl)N=O
InChI
InChI=1S/C10H8Cl2N2O3/c11-7-3-5-4-14(13-17)2-1-6(5)9(12)8(7)10(15)16/h3H,1-2,4H2,(H,15,16)
InChIKey
BFLVYCJQSWVHNW-UHFFFAOYSA-N
Compound name
5,7-dichloro-2-nitroso-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.9912 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.99848 151.8
[M+Na]+ 296.98042 162.1
[M-H]- 272.98392 154.7
[M+NH4]+ 292.02502 169.2
[M+K]+ 312.95436 157.6
[M+H-H2O]+ 256.98846 146.9
[M+HCOO]- 318.98940 163.1
[M+CH3COO]- 333.00505 198.4
[M+Na-2H]- 294.96587 156.2
[M]+ 273.99065 154.9
[M]- 273.99175 154.9
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.