CID 370919

Nsc644720

Structural Information

Molecular Formula
C16H11N3O
SMILES
C1=CC=C2C(=C(C(=O)N2)C3=NC4=CC=CC=C4N3)C=C1
InChI
InChI=1S/C16H11N3O/c20-16-14(10-6-2-1-3-7-11(10)19-16)15-17-12-8-4-5-9-13(12)18-15/h1-9H,(H,17,18)(H,19,20)
InChIKey
MYQDQLNZLSSLJX-UHFFFAOYSA-N
Compound name
3-(1H-benzimidazol-2-yl)-1H-cyclohepta[b]pyrrol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

261.0902 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.09748 159.8
[M+Na]+ 284.07942 171.5
[M-H]- 260.08292 165.5
[M+NH4]+ 279.12402 176.3
[M+K]+ 300.05336 167.3
[M+H-H2O]+ 244.08746 152.2
[M+HCOO]- 306.08840 180.5
[M+CH3COO]- 320.10405 172.0
[M+Na-2H]- 282.06487 165.0
[M]+ 261.08965 158.7
[M]- 261.09075 158.7
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

patents stripe