CID 383198

Nsc671316

Structural Information

Molecular Formula
C15H12N4S
SMILES
CC1=CC2=C(C=C1)N3C(=NC4=CC=CC=C4SC3=N2)N
InChI
InChI=1S/C15H12N4S/c1-9-6-7-12-11(8-9)18-15-19(12)14(16)17-10-4-2-3-5-13(10)20-15/h2-8H,1H3,(H2,16,17)
InChIKey
PUYXYNBVNAASJY-UHFFFAOYSA-N
Compound name
8-methylbenzimidazolo[2,1-b][1,3,5]benzothiadiazepin-12-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.07828 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.08556 163.7
[M+Na]+ 303.06750 176.3
[M-H]- 279.07100 168.9
[M+NH4]+ 298.11210 180.8
[M+K]+ 319.04144 173.4
[M+H-H2O]+ 263.07554 156.7
[M+HCOO]- 325.07648 179.4
[M+CH3COO]- 339.09213 175.7
[M+Na-2H]- 301.05295 169.4
[M]+ 280.07773 165.4
[M]- 280.07883 165.4
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.