CID 364725

Nsc631383

Structural Information

Molecular Formula
C16H12N6
SMILES
C1CCC2=C(N3C4=CC=CC=C4N=C3C(=C2C1)C#N)N=[N+]=[N-]
InChI
InChI=1S/C16H12N6/c17-9-12-10-5-1-2-6-11(10)16(20-21-18)22-14-8-4-3-7-13(14)19-15(12)22/h3-4,7-8H,1-2,5-6H2
InChIKey
PJFWRWSCJTVZGM-UHFFFAOYSA-N
Compound name
11-azido-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.11234 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.11962 169.4
[M+Na]+ 311.10156 180.0
[M-H]- 287.10506 173.2
[M+NH4]+ 306.14616 184.6
[M+K]+ 327.07550 166.7
[M+H-H2O]+ 271.10960 157.0
[M+HCOO]- 333.11054 189.4
[M+CH3COO]- 347.12619 216.3
[M+Na-2H]- 309.08701 178.5
[M]+ 288.11179 162.0
[M]- 288.11289 162.0
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.