CID 384940

Nsc675763

Structural Information

Molecular Formula
C17H15N3O2S2
SMILES
CC1=C(SC2=C1C(=O)N3C(=N2)SCC(=N3)C4=CC=C(C=C4)OC)C
InChI
InChI=1S/C17H15N3O2S2/c1-9-10(2)24-15-14(9)16(21)20-17(18-15)23-8-13(19-20)11-4-6-12(22-3)7-5-11/h4-7H,8H2,1-3H3
InChIKey
QSZBJHDIGJKLFQ-UHFFFAOYSA-N
Compound name
12-(4-methoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

357.06058 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.06786 178.8
[M+Na]+ 380.04980 193.0
[M-H]- 356.05330 184.8
[M+NH4]+ 375.09440 193.5
[M+K]+ 396.02374 185.8
[M+H-H2O]+ 340.05784 172.0
[M+HCOO]- 402.05878 189.2
[M+CH3COO]- 416.07443 190.4
[M+Na-2H]- 378.03525 180.2
[M]+ 357.06003 186.9
[M]- 357.06113 186.9
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.