CID 391384

Nsc690557

Structural Information

Molecular Formula
C24H17ClN4O4S
SMILES
C1=CC(=C2C(=C1)C(=O)C3=C(O2)C=C(C=C3)Cl)CNC4=CC=C(C=C4)S(=O)(=O)NC5=NC=CC=N5
InChI
InChI=1S/C24H17ClN4O4S/c25-16-5-10-19-21(13-16)33-23-15(3-1-4-20(23)22(19)30)14-28-17-6-8-18(9-7-17)34(31,32)29-24-26-11-2-12-27-24/h1-13,28H,14H2,(H,26,27,29)
InChIKey
ZFEZBTOWDVFBML-UHFFFAOYSA-N
Compound name
4-[(6-chloro-9-oxoxanthen-4-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.06592 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.07320 212.2
[M+Na]+ 515.05514 223.1
[M-H]- 491.05864 222.2
[M+NH4]+ 510.09974 217.7
[M+K]+ 531.02908 216.3
[M+H-H2O]+ 475.06318 201.3
[M+HCOO]- 537.06412 223.6
[M+CH3COO]- 551.07977 220.8
[M+Na-2H]- 513.04059 221.9
[M]+ 492.06537 220.3
[M]- 492.06647 220.3
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.