CID 6483560

Spahazqjlhdhfy-uhfffaoysa-n

Structural Information

Molecular Formula
C21H18N2O5S3
SMILES
COC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NC3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C21H18N2O5S3/c1-28-21(25)17-7-3-5-9-19(17)30-29-18-8-4-2-6-16(18)20(24)23-14-10-12-15(13-11-14)31(22,26)27/h2-13H,1H3,(H,23,24)(H2,22,26,27)
InChIKey
SPAHAZQJLHDHFY-UHFFFAOYSA-N
Compound name
methyl 2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

474.03778 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.04506 207.3
[M+Na]+ 497.02700 211.9
[M-H]- 473.03050 213.6
[M+NH4]+ 492.07160 213.6
[M+K]+ 513.00094 203.2
[M+H-H2O]+ 457.03504 198.1
[M+HCOO]- 519.03598 213.4
[M+CH3COO]- 533.05163 232.0
[M+Na-2H]- 495.01245 209.4
[M]+ 474.03723 209.0
[M]- 474.03833 209.0
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.