CID 383195

Nsc671314

Structural Information

Molecular Formula
C14H9ClN4S
SMILES
C1=CC=C2C(=C1)N=C3N2C(=NC4=C(S3)C=CC(=C4)Cl)N
InChI
InChI=1S/C14H9ClN4S/c15-8-5-6-12-10(7-8)17-13(16)19-11-4-2-1-3-9(11)18-14(19)20-12/h1-7H,(H2,16,17)
InChIKey
IXOLATYNIPAZRO-UHFFFAOYSA-N
Compound name
2-chlorobenzimidazolo[2,1-b][1,3,5]benzothiadiazepin-12-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.02365 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.03093 164.6
[M+Na]+ 323.01287 178.9
[M-H]- 299.01637 169.5
[M+NH4]+ 318.05747 181.9
[M+K]+ 338.98681 175.3
[M+H-H2O]+ 283.02091 157.5
[M+HCOO]- 345.02185 176.4
[M+CH3COO]- 359.03750 176.7
[M+Na-2H]- 320.99832 170.5
[M]+ 300.02310 167.8
[M]- 300.02420 167.8
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.