CID 3959288

Brn 0945244

Structural Information

Molecular Formula
C12H13N7O5
SMILES
C1CN(C(=O)N1)CCNC2=C(C=C3C(=C2[N+](=O)[O-])N=CN3)[N+](=O)[O-]
InChI
InChI=1S/C12H13N7O5/c20-12-14-2-4-17(12)3-1-13-10-8(18(21)22)5-7-9(16-6-15-7)11(10)19(23)24/h5-6,13H,1-4H2,(H,14,20)(H,15,16)
InChIKey
TWIJWWZUONGTIY-UHFFFAOYSA-N
Compound name
1-[2-[(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

335.0978 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.10508 168.0
[M+Na]+ 358.08702 172.0
[M-H]- 334.09052 169.5
[M+NH4]+ 353.13162 176.5
[M+K]+ 374.06096 159.7
[M+H-H2O]+ 318.09506 167.4
[M+HCOO]- 380.09600 187.1
[M+CH3COO]- 394.11165 194.5
[M+Na-2H]- 356.07247 177.2
[M]+ 335.09725 161.4
[M]- 335.09835 161.4
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.