CID 371812

Nsc646278

Structural Information

Molecular Formula
C15H10N2S
SMILES
CC1=C2C=CN=CC2=CC3=C1SC4=C3C=NC=C4
InChI
InChI=1S/C15H10N2S/c1-9-11-2-4-16-7-10(11)6-12-13-8-17-5-3-14(13)18-15(9)12/h2-8H,1H3
InChIKey
PLSOBUFESKZPQJ-UHFFFAOYSA-N
Compound name
2-methyl-17-thia-6,13-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.05647 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.06375 151.7
[M+Na]+ 273.04569 166.5
[M-H]- 249.04919 157.3
[M+NH4]+ 268.09029 172.8
[M+K]+ 289.01963 159.9
[M+H-H2O]+ 233.05373 145.1
[M+HCOO]- 295.05467 170.1
[M+CH3COO]- 309.07032 166.0
[M+Na-2H]- 271.03114 160.0
[M]+ 250.05592 158.6
[M]- 250.05702 158.6
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.