CID 12441786

3,3-dimethyl-6-nitro-2,3-dihydro-1h-inden-1-one

Structural Information

Molecular Formula
C11H11NO3
SMILES
CC1(CC(=O)C2=C1C=CC(=C2)[N+](=O)[O-])C
InChI
InChI=1S/C11H11NO3/c1-11(2)6-10(13)8-5-7(12(14)15)3-4-9(8)11/h3-5H,6H2,1-2H3
InChIKey
QPCPKZFKKMWXQT-UHFFFAOYSA-N
Compound name
3,3-dimethyl-6-nitro-2H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

205.0739 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08118 141.3
[M+Na]+ 228.06312 150.7
[M-H]- 204.06662 146.8
[M+NH4]+ 223.10772 164.8
[M+K]+ 244.03706 144.3
[M+H-H2O]+ 188.07116 141.6
[M+HCOO]- 250.07210 165.9
[M+CH3COO]- 264.08775 180.4
[M+Na-2H]- 226.04857 148.8
[M]+ 205.07335 141.1
[M]- 205.07445 141.1
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