CID 390744

Nsc688503

Structural Information

Molecular Formula
C16H14N4OS
SMILES
CC1=C(SC2=C1C(=O)N3C(=N2)CN(C=N3)C4=CC=CC=C4)C
InChI
InChI=1S/C16H14N4OS/c1-10-11(2)22-15-14(10)16(21)20-13(18-15)8-19(9-17-20)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3
InChIKey
JBNYYPVEBMJGHB-UHFFFAOYSA-N
Compound name
4,5-dimethyl-11-phenyl-6-thia-1,8,11,13-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.08884 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09612 171.5
[M+Na]+ 333.07806 185.5
[M-H]- 309.08156 176.4
[M+NH4]+ 328.12266 186.1
[M+K]+ 349.05200 178.3
[M+H-H2O]+ 293.08610 162.7
[M+HCOO]- 355.08704 185.8
[M+CH3COO]- 369.10269 183.3
[M+Na-2H]- 331.06351 174.8
[M]+ 310.08829 176.8
[M]- 310.08939 176.8
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.