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]+ 307.101176 169.5
[M+Na]+ 329.083118 184.8
[M-H]- 305.086624 177.0
[M+NH4]+ 324.127723 189.3
[M+K]+ 345.057058 178.8
[M+H-H2O]+ 289.091160 163.0
[M+HCOO]- 351.092101 186.8
[M+CH3COO]- 365.107751 182.9
[M+Na-2H]- 327.068566 170.0
[M]+ 306.09335142 177.1
[M]- 306.09444858 177.1
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.