CID 383191

Nsc671311

Structural Information

Molecular Formula
C14H10N4S
SMILES
C1=CC=C2C(=C1)N=C3N2C(=NC4=CC=CC=C4S3)N
InChI
InChI=1S/C14H10N4S/c15-13-16-10-6-2-4-8-12(10)19-14-17-9-5-1-3-7-11(9)18(13)14/h1-8H,(H2,15,16)
InChIKey
XGULQSGTYDMQKW-UHFFFAOYSA-N
Compound name
benzimidazolo[2,1-b][1,3,5]benzothiadiazepin-12-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.06262 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.06990 158.4
[M+Na]+ 289.05184 170.6
[M-H]- 265.05534 163.4
[M+NH4]+ 284.09644 175.8
[M+K]+ 305.02578 167.9
[M+H-H2O]+ 249.05988 151.4
[M+HCOO]- 311.06082 174.5
[M+CH3COO]- 325.07647 170.6
[M+Na-2H]- 287.03729 165.3
[M]+ 266.06207 159.4
[M]- 266.06317 159.4
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.