CID 730320

314260-87-2

Structural Information

Molecular Formula
C17H14N4S
SMILES
CC1=NC(=C2C3=C(CCC3)SC2=N1)N4C=NC5=CC=CC=C54
InChI
InChI=1S/C17H14N4S/c1-10-19-16(21-9-18-12-6-2-3-7-13(12)21)15-11-5-4-8-14(11)22-17(15)20-10/h2-3,6-7,9H,4-5,8H2,1H3
InChIKey
UPVCFBVIGJYKCY-UHFFFAOYSA-N
Compound name
12-(benzimidazol-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0939 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10118 167.0
[M+Na]+ 329.08312 183.4
[M+NH4]+ 324.12772 177.2
[M+K]+ 345.05706 178.2
[M-H]- 305.08662 171.4
[M+Na-2H]- 327.06857 173.9
[M]+ 306.09335 171.3
[M]- 306.09445 171.3
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.