CID 11971495

103248-26-6

Structural Information

Molecular Formula
C16H16N4O3
SMILES
CCOC1=CC=C(C=C1)NCN2C=NC3=C2C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H16N4O3/c1-2-23-14-6-3-12(4-7-14)17-10-19-11-18-15-8-5-13(20(21)22)9-16(15)19/h3-9,11,17H,2,10H2,1H3
InChIKey
ZWVOMWFQLYCDSF-UHFFFAOYSA-N
Compound name
4-ethoxy-N-[(6-nitrobenzimidazol-1-yl)methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.12225 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12953 168.6
[M+Na]+ 335.11147 176.0
[M-H]- 311.11497 174.4
[M+NH4]+ 330.15607 182.0
[M+K]+ 351.08541 167.5
[M+H-H2O]+ 295.11951 163.4
[M+HCOO]- 357.12045 193.7
[M+CH3COO]- 371.13610 202.5
[M+Na-2H]- 333.09692 177.4
[M]+ 312.12170 170.6
[M]- 312.12280 170.6
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.