CID 745328

Mls000108501

Structural Information

Molecular Formula
C15H14N4OS
SMILES
C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)NC4=CC=CC=C4)N
InChI
InChI=1S/C15H14N4OS/c16-19-14(20)12-10-7-4-8-11(10)21-13(12)18-15(19)17-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,16H2,(H,17,18)
InChIKey
HPSYQHKLRGTGNT-UHFFFAOYSA-N
Compound name
11-amino-10-anilino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

298.08884 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09612 162.8
[M+Na]+ 321.07806 174.6
[M-H]- 297.08156 170.2
[M+NH4]+ 316.12266 181.6
[M+K]+ 337.05200 168.6
[M+H-H2O]+ 281.08610 156.2
[M+HCOO]- 343.08704 182.7
[M+CH3COO]- 357.10269 175.6
[M+Na-2H]- 319.06351 166.1
[M]+ 298.08829 165.8
[M]- 298.08939 165.8
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.