CID 379329

Nsc663876

Structural Information

Molecular Formula
C18H18N2S
SMILES
CC1(C2=CC=CN2C3=C(C=CS3)C(N1)C4=CC=CC=C4)C
InChI
InChI=1S/C18H18N2S/c1-18(2)15-9-6-11-20(15)17-14(10-12-21-17)16(19-18)13-7-4-3-5-8-13/h3-12,16,19H,1-2H3
InChIKey
FIFGPQUAFKVPFX-UHFFFAOYSA-N
Compound name
9,9-dimethyl-7-phenyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.11908 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12636 172.2
[M+Na]+ 317.10830 182.7
[M-H]- 293.11180 179.5
[M+NH4]+ 312.15290 191.9
[M+K]+ 333.08224 178.6
[M+H-H2O]+ 277.11634 165.9
[M+HCOO]- 339.11728 187.3
[M+CH3COO]- 353.13293 183.7
[M+Na-2H]- 315.09375 173.1
[M]+ 294.11853 172.2
[M]- 294.11963 172.2
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.