CID 3879485

1h-benzimidazol-5-amine, n-(2-(3,4-dimethoxyphenyl)ethyl)-4,6-dinitro-

Structural Information

Molecular Formula
C17H17N5O6
SMILES
COC1=C(C=C(C=C1)CCNC2=C(C=C3C(=C2[N+](=O)[O-])N=CN3)[N+](=O)[O-])OC
InChI
InChI=1S/C17H17N5O6/c1-27-13-4-3-10(7-14(13)28-2)5-6-18-16-12(21(23)24)8-11-15(20-9-19-11)17(16)22(25)26/h3-4,7-9,18H,5-6H2,1-2H3,(H,19,20)
InChIKey
PIIQFPLGXRMEIY-UHFFFAOYSA-N
Compound name
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dinitro-1H-benzimidazol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1179 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.12518 185.0
[M+Na]+ 410.10712 189.7
[M-H]- 386.11062 189.7
[M+NH4]+ 405.15172 193.2
[M+K]+ 426.08106 177.7
[M+H-H2O]+ 370.11516 183.9
[M+HCOO]- 432.11610 208.0
[M+CH3COO]- 446.13175 209.3
[M+Na-2H]- 408.09257 194.4
[M]+ 387.11735 185.2
[M]- 387.11845 185.2
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.