CID 362915

Nsc627390

Structural Information

Molecular Formula
C11H10N4O6
SMILES
CC1=C2C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C(=C(N2)C)[N+](=O)[O-]
InChI
InChI=1S/C11H10N4O6/c1-4-8-7(11(15(20)21)6(3)12-8)10(14(18)19)5(2)9(4)13(16)17/h12H,1-3H3
InChIKey
UOMKWAKTOFPUDL-UHFFFAOYSA-N
Compound name
2,5,7-trimethyl-3,4,6-trinitro-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.06003 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.06731 166.0
[M+Na]+ 317.04925 173.0
[M-H]- 293.05275 169.3
[M+NH4]+ 312.09385 178.7
[M+K]+ 333.02319 158.2
[M+H-H2O]+ 277.05729 172.2
[M+HCOO]- 339.05823 189.0
[M+CH3COO]- 353.07388 188.6
[M+Na-2H]- 315.03470 175.0
[M]+ 294.05948 163.0
[M]- 294.06058 163.0
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.