CID 3018405

1,1,3,3-tetramethyl-6-nitroindan-5-ol

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC1(CC(C2=CC(=C(C=C21)[N+](=O)[O-])O)(C)C)C
InChI
InChI=1S/C13H17NO3/c1-12(2)7-13(3,4)9-6-11(15)10(14(16)17)5-8(9)12/h5-6,15H,7H2,1-4H3
InChIKey
IFMWQOBINNJAKV-UHFFFAOYSA-N
Compound name
1,1,3,3-tetramethyl-6-nitro-2H-inden-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.12085 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 148.9
[M+Na]+ 258.11007 158.6
[M-H]- 234.11357 153.2
[M+NH4]+ 253.15467 172.9
[M+K]+ 274.08401 151.6
[M+H-H2O]+ 218.11811 150.3
[M+HCOO]- 280.11905 171.1
[M+CH3COO]- 294.13470 185.6
[M+Na-2H]- 256.09552 155.9
[M]+ 235.12030 149.1
[M]- 235.12140 149.1
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.