CID 1418148

606953-66-6

Structural Information

Molecular Formula
C23H17ClN4O4S
SMILES
CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)S(=O)(=O)C5=CC=C(C=C5)Cl)C=C1
InChI
InChI=1S/C23H17ClN4O4S/c1-14-4-9-20-26-22-18(23(29)27(20)12-14)11-19(21(25)28(22)13-16-3-2-10-32-16)33(30,31)17-7-5-15(24)6-8-17/h2-12,25H,13H2,1H3
InChIKey
NLYYJUQJVOTXQJ-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-13-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.06592 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.07320 212.0
[M+Na]+ 503.05514 230.7
[M+NH4]+ 498.09974 218.2
[M+K]+ 519.02908 222.1
[M-H]- 479.05864 218.6
[M+Na-2H]- 501.04059 220.3
[M]+ 480.06537 217.5
[M]- 480.06647 217.5
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.