CID 390745

Nsc688504

Structural Information

Molecular Formula
C17H16N4O2S
SMILES
CC1=C(SC2=C1C(=O)N3C(=N2)CN(C=N3)C4=CC=C(C=C4)OC)C
InChI
InChI=1S/C17H16N4O2S/c1-10-11(2)24-16-15(10)17(22)21-14(19-16)8-20(9-18-21)12-4-6-13(23-3)7-5-12/h4-7,9H,8H2,1-3H3
InChIKey
IDBUWBLFALSBAC-UHFFFAOYSA-N
Compound name
11-(4-methoxyphenyl)-4,5-dimethyl-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

340.0994 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10668 179.8
[M+Na]+ 363.08862 193.8
[M-H]- 339.09212 184.9
[M+NH4]+ 358.13322 193.3
[M+K]+ 379.06256 187.1
[M+H-H2O]+ 323.09666 171.0
[M+HCOO]- 385.09760 193.8
[M+CH3COO]- 399.11325 191.3
[M+Na-2H]- 361.07407 182.1
[M]+ 340.09885 187.2
[M]- 340.09995 187.2
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.