CID 387845

Nsc682005

Structural Information

Molecular Formula
C18H17N3O
SMILES
CC1=CC2=C(C=C1C)N3C(=C(C4=C(C3=O)CCCC4)C#N)N2
InChI
InChI=1S/C18H17N3O/c1-10-7-15-16(8-11(10)2)21-17(20-15)14(9-19)12-5-3-4-6-13(12)18(21)22/h7-8,20H,3-6H2,1-2H3
InChIKey
BJHFPDNBYNUTEB-UHFFFAOYSA-N
Compound name
2,3-dimethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzimidazolo[1,2-b]isoquinoline-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.13718 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.14446 172.1
[M+Na]+ 314.12640 186.0
[M-H]- 290.12990 173.7
[M+NH4]+ 309.17100 187.8
[M+K]+ 330.10034 174.9
[M+H-H2O]+ 274.13444 158.0
[M+HCOO]- 336.13538 185.0
[M+CH3COO]- 350.15103 181.7
[M+Na-2H]- 312.11185 174.8
[M]+ 291.13663 167.3
[M]- 291.13773 167.3
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.