CID 370348

Nsc643410

Structural Information

Molecular Formula
C9H6N4O6
SMILES
CC1=C(C2=CC(=C(C=C2N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H6N4O6/c1-4-9(13(18)19)5-2-7(11(14)15)8(12(16)17)3-6(5)10-4/h2-3,10H,1H3
InChIKey
YLMNCYDKNWUIKS-UHFFFAOYSA-N
Compound name
2-methyl-3,5,6-trinitro-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.02875 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.03603 156.8
[M+Na]+ 289.01797 163.0
[M-H]- 265.02147 159.8
[M+NH4]+ 284.06257 170.0
[M+K]+ 304.99191 148.6
[M+H-H2O]+ 249.02601 162.8
[M+HCOO]- 311.02695 180.6
[M+CH3COO]- 325.04260 180.9
[M+Na-2H]- 287.00342 167.6
[M]+ 266.02820 152.5
[M]- 266.02930 152.5
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.