CID 3039310

Brn 0816952

Structural Information

Molecular Formula
C14H11N3O3
SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])N(C1=O)C3=CC=CC=C3
InChI
InChI=1S/C14H11N3O3/c1-15-12-8-7-11(17(19)20)9-13(12)16(14(15)18)10-5-3-2-4-6-10/h2-9H,1H3
InChIKey
IKCZDJLXCUSFLC-UHFFFAOYSA-N
Compound name
1-methyl-5-nitro-3-phenylbenzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.08005 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.08733 157.2
[M+Na]+ 292.06927 167.8
[M-H]- 268.07277 163.8
[M+NH4]+ 287.11387 173.0
[M+K]+ 308.04321 159.2
[M+H-H2O]+ 252.07731 153.2
[M+HCOO]- 314.07825 182.1
[M+CH3COO]- 328.09390 192.0
[M+Na-2H]- 290.05472 165.4
[M]+ 269.07950 158.9
[M]- 269.08060 158.9
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.