CID 3936854

Brn 0947534

Structural Information

Molecular Formula
C18H19N5O6
SMILES
CC1=NC2=C(C(=C(C=C2N1)[N+](=O)[O-])NCCC3=CC(=C(C=C3)OC)OC)[N+](=O)[O-]
InChI
InChI=1S/C18H19N5O6/c1-10-20-12-9-13(22(24)25)17(18(23(26)27)16(12)21-10)19-7-6-11-4-5-14(28-2)15(8-11)29-3/h4-5,8-9,19H,6-7H2,1-3H3,(H,20,21)
InChIKey
OHYQKESBPDBHKC-UHFFFAOYSA-N
Compound name
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4,6-dinitro-1H-benzimidazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.13354 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.140816 190.6
[M+Na]+ 424.122758 195.7
[M-H]- 400.126264 195.5
[M+NH4]+ 419.167363 198.5
[M+K]+ 440.096698 183.5
[M+H-H2O]+ 384.130800 189.5
[M+HCOO]- 446.131741 213.1
[M+CH3COO]- 460.147391 213.3
[M+Na-2H]- 422.108206 198.8
[M]+ 401.13299142 191.5
[M]- 401.13408858 191.5
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.