CID 100347

72766-16-6

Structural Information

Molecular Formula
C12H13N5O5
SMILES
CC1=NC2=C(C(=C(C=C2N1)[N+](=O)[O-])N3CCOCC3)[N+](=O)[O-]
InChI
InChI=1S/C12H13N5O5/c1-7-13-8-6-9(16(18)19)11(15-2-4-22-5-3-15)12(17(20)21)10(8)14-7/h6H,2-5H2,1H3,(H,13,14)
InChIKey
JRHAKKPANBHALP-UHFFFAOYSA-N
Compound name
4-(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.09167 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09895 165.7
[M+Na]+ 330.08089 170.8
[M-H]- 306.08439 169.3
[M+NH4]+ 325.12549 174.7
[M+K]+ 346.05483 159.9
[M+H-H2O]+ 290.08893 165.3
[M+HCOO]- 352.08987 183.3
[M+CH3COO]- 366.10552 191.0
[M+Na-2H]- 328.06634 175.0
[M]+ 307.09112 160.5
[M]- 307.09222 160.5
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.