CID 4244534

Brn 0946951

Structural Information

Molecular Formula
C13H15N7O5
SMILES
CC1=NC2=C(C(=C(C=C2N1)[N+](=O)[O-])NCCN3CCNC3=O)[N+](=O)[O-]
InChI
InChI=1S/C13H15N7O5/c1-7-16-8-6-9(19(22)23)11(12(20(24)25)10(8)17-7)14-2-4-18-5-3-15-13(18)21/h6,14H,2-5H2,1H3,(H,15,21)(H,16,17)
InChIKey
MMUPGJKIGPUGQY-UHFFFAOYSA-N
Compound name
1-[2-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]ethyl]imidazolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.11346 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.12074 173.7
[M+Na]+ 372.10268 178.2
[M-H]- 348.10618 175.5
[M+NH4]+ 367.14728 182.0
[M+K]+ 388.07662 165.6
[M+H-H2O]+ 332.11072 173.4
[M+HCOO]- 394.11166 192.4
[M+CH3COO]- 408.12731 198.5
[M+Na-2H]- 370.08813 181.8
[M]+ 349.11291 167.8
[M]- 349.11401 167.8
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.