CID 5746274

Brn 0941034

Structural Information

Molecular Formula
C15H22N6O4
SMILES
CCN(CC)CCCNC1=C(C=C2C(=C1[N+](=O)[O-])N=C(N2)C)[N+](=O)[O-]
InChI
InChI=1S/C15H22N6O4/c1-4-19(5-2)8-6-7-16-14-12(20(22)23)9-11-13(15(14)21(24)25)18-10(3)17-11/h9,16H,4-8H2,1-3H3,(H,17,18)
InChIKey
WIVOVCUTWRETMO-UHFFFAOYSA-N
Compound name
N',N'-diethyl-N-(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.17026 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17754 178.6
[M+Na]+ 373.15948 182.9
[M-H]- 349.16298 181.1
[M+NH4]+ 368.20408 189.3
[M+K]+ 389.13342 171.9
[M+H-H2O]+ 333.16752 178.6
[M+HCOO]- 395.16846 202.5
[M+CH3COO]- 409.18411 209.8
[M+Na-2H]- 371.14493 186.8
[M]+ 350.16971 178.3
[M]- 350.17081 178.3
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.