CID 375030

Nsc653856

Structural Information

Molecular Formula
C23H16N4O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=C3C(=NC4=CC=CC=C4N3)N5C2=NC6=CC=CC=C65
InChI
InChI=1S/C23H16N4O2S/c1-14-10-12-15(13-11-14)30(28,29)21-20-22(25-17-7-3-2-6-16(17)24-20)27-19-9-5-4-8-18(19)26-23(21)27/h2-13,24H,1H3
InChIKey
WYXPLVWHZHJPSA-UHFFFAOYSA-N
Compound name
11-(4-methylphenyl)sulfonyl-2,9,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.0994 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.10668 199.7
[M+Na]+ 435.08862 215.2
[M-H]- 411.09212 206.7
[M+NH4]+ 430.13322 212.8
[M+K]+ 451.06256 206.4
[M+H-H2O]+ 395.09666 192.0
[M+HCOO]- 457.09760 213.2
[M+CH3COO]- 471.11325 210.3
[M+Na-2H]- 433.07407 205.4
[M]+ 412.09885 208.3
[M]- 412.09995 208.3
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.