CID 600587

3-methyl-5-nitro-1h-indole

Structural Information

Molecular Formula
C9H8N2O2
SMILES
CC1=CNC2=C1C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O2/c1-6-5-10-9-3-2-7(11(12)13)4-8(6)9/h2-5,10H,1H3
InChIKey
LPFQDJBJGFUMRG-UHFFFAOYSA-N
Compound name
3-methyl-5-nitro-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

176.05858 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 132.4
[M+Na]+ 199.04780 142.2
[M-H]- 175.05130 135.5
[M+NH4]+ 194.09240 153.1
[M+K]+ 215.02174 134.8
[M+H-H2O]+ 159.05584 131.3
[M+HCOO]- 221.05678 157.5
[M+CH3COO]- 235.07243 171.9
[M+Na-2H]- 197.03325 141.8
[M]+ 176.05803 131.6
[M]- 176.05913 131.6
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