CID 383194

Nsc671313

Structural Information

Molecular Formula
C15H9F3N4S
SMILES
C1=CC=C2C(=C1)N=C3N2C(=NC4=C(S3)C=CC(=C4)C(F)(F)F)N
InChI
InChI=1S/C15H9F3N4S/c16-15(17,18)8-5-6-12-10(7-8)20-13(19)22-11-4-2-1-3-9(11)21-14(22)23-12/h1-7H,(H2,19,20)
InChIKey
MDBMSKHVSJETMQ-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)benzimidazolo[2,1-b][1,3,5]benzothiadiazepin-12-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.05 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.05728 168.7
[M+Na]+ 357.03922 181.7
[M-H]- 333.04272 170.3
[M+NH4]+ 352.08382 183.7
[M+K]+ 373.01316 178.4
[M+H-H2O]+ 317.04726 159.7
[M+HCOO]- 379.04820 180.1
[M+CH3COO]- 393.06385 179.4
[M+Na-2H]- 355.02467 174.1
[M]+ 334.04945 167.3
[M]- 334.05055 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.