CID 3111418

41018-97-7

Structural Information

Molecular Formula
C12H12N2O3
SMILES
CC1=C(N(C2=C1C=C(C=C2)[N+](=O)[O-])C(=O)C)C
InChI
InChI=1S/C12H12N2O3/c1-7-8(2)13(9(3)15)12-5-4-10(14(16)17)6-11(7)12/h4-6H,1-3H3
InChIKey
BOMPCFUMDKLVNU-UHFFFAOYSA-N
Compound name
1-(2,3-dimethyl-5-nitroindol-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0848 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09208 148.5
[M+Na]+ 255.07402 159.0
[M-H]- 231.07752 153.3
[M+NH4]+ 250.11862 168.0
[M+K]+ 271.04796 152.2
[M+H-H2O]+ 215.08206 147.1
[M+HCOO]- 277.08300 173.3
[M+CH3COO]- 291.09865 187.2
[M+Na-2H]- 253.05947 154.4
[M]+ 232.08425 151.1
[M]- 232.08535 151.1
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.