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]+ 402.14082 190.6
[M+Na]+ 424.12276 195.7
[M-H]- 400.12626 195.5
[M+NH4]+ 419.16736 198.5
[M+K]+ 440.09670 183.5
[M+H-H2O]+ 384.13080 189.5
[M+HCOO]- 446.13174 213.1
[M+CH3COO]- 460.14739 213.3
[M+Na-2H]- 422.10821 198.8
[M]+ 401.13299 191.5
[M]- 401.13409 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.