CID 49767736

2-[(4-nitrophenyl)methylamino]tetralin-5-ol

Structural Information

Molecular Formula
C17H18N2O3
SMILES
C1CC2=C(CC1NCC3=CC=C(C=C3)[N+](=O)[O-])C=CC=C2O
InChI
InChI=1S/C17H18N2O3/c20-17-3-1-2-13-10-14(6-9-16(13)17)18-11-12-4-7-15(8-5-12)19(21)22/h1-5,7-8,14,18,20H,6,9-11H2
InChIKey
SXNMTDVZHJXLGB-UHFFFAOYSA-N
Compound name
6-[(4-nitrophenyl)methylamino]-5,6,7,8-tetrahydronaphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.13174 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13902 165.2
[M+Na]+ 321.12096 169.1
[M-H]- 297.12446 170.7
[M+NH4]+ 316.16556 179.0
[M+K]+ 337.09490 160.5
[M+H-H2O]+ 281.12900 161.5
[M+HCOO]- 343.12994 186.0
[M+CH3COO]- 357.14559 198.7
[M+Na-2H]- 319.10641 172.0
[M]+ 298.13119 160.1
[M]- 298.13229 160.1
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.