CID 9796333

Spi-447

Structural Information

Molecular Formula
C15H13N3S2
SMILES
CC1=CC2=C(C=CS2)C3=NC(=C(N13)N)C4=C(SC=C4)C
InChI
InChI=1S/C15H13N3S2/c1-8-7-12-11(4-6-20-12)15-17-13(14(16)18(8)15)10-3-5-19-9(10)2/h3-7H,16H2,1-2H3
InChIKey
VCDLPUFXJSOUNB-UHFFFAOYSA-N
Compound name
7-methyl-4-(2-methylthiophen-3-yl)-10-thia-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

37
Patents

299.05508 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06236 165.7
[M+Na]+ 322.04430 182.3
[M-H]- 298.04780 174.9
[M+NH4]+ 317.08890 188.1
[M+K]+ 338.01824 176.2
[M+H-H2O]+ 282.05234 162.3
[M+HCOO]- 344.05328 182.9
[M+CH3COO]- 358.06893 180.3
[M+Na-2H]- 320.02975 164.6
[M]+ 299.05453 174.6
[M]- 299.05563 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe