CID 5469983

Nsc695166

Structural Information

Molecular Formula
C17H13N3O3
SMILES
CN1C2=CC=CC=C2N=C1C(=O)/C=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H13N3O3/c1-19-15-5-3-2-4-14(15)18-17(19)16(21)11-8-12-6-9-13(10-7-12)20(22)23/h2-11H,1H3/b11-8+
InChIKey
CQJYAPZBEFVRMS-DHZHZOJOSA-N
Compound name
(E)-1-(1-methylbenzimidazol-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.0957 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10298 170.1
[M+Na]+ 330.08492 178.4
[M-H]- 306.08842 176.0
[M+NH4]+ 325.12952 183.9
[M+K]+ 346.05886 169.1
[M+H-H2O]+ 290.09296 165.5
[M+HCOO]- 352.09390 193.2
[M+CH3COO]- 366.10955 198.9
[M+Na-2H]- 328.07037 176.3
[M]+ 307.09515 171.0
[M]- 307.09625 171.0
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.