CID 370349

Nsc643411

Structural Information

Molecular Formula
C13H14N4O6
SMILES
CC1=C(C2=C(N1)C=CC(=C2)[N+](=O)[O-])CC(CC[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H14N4O6/c1-8-11(6-10(17(22)23)4-5-15(18)19)12-7-9(16(20)21)2-3-13(12)14-8/h2-3,7,10,14H,4-6H2,1H3
InChIKey
OVELHFYXOUIQDP-UHFFFAOYSA-N
Compound name
3-(2,4-dinitrobutyl)-2-methyl-5-nitro-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.09134 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09862 175.0
[M+Na]+ 345.08056 178.4
[M-H]- 321.08406 177.0
[M+NH4]+ 340.12516 195.5
[M+K]+ 361.05450 163.8
[M+H-H2O]+ 305.08860 180.1
[M+HCOO]- 367.08954 207.8
[M+CH3COO]- 381.10519 191.5
[M+Na-2H]- 343.06601 183.4
[M]+ 322.09079 170.9
[M]- 322.09189 170.9
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.