CID 111427

68921-69-7

Structural Information

Molecular Formula
C16H14ClNO9S2
SMILES
CC(=O)NC1=C(C=C2C(C3=CC=CC=C3C(C2=C1)OS(=O)(=O)O)OS(=O)(=O)O)Cl
InChI
InChI=1S/C16H14ClNO9S2/c1-8(19)18-14-7-12-11(6-13(14)17)15(26-28(20,21)22)9-4-2-3-5-10(9)16(12)27-29(23,24)25/h2-7,15-16H,1H3,(H,18,19)(H,20,21,22)(H,23,24,25)
InChIKey
CVURCWQFPYAIDL-UHFFFAOYSA-N
Compound name
(2-acetamido-3-chloro-10-sulfooxy-9,10-dihydroanthracen-9-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.97986 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.98714 190.0
[M+Na]+ 485.96908 196.7
[M-H]- 461.97258 192.0
[M+NH4]+ 481.01368 199.7
[M+K]+ 501.94302 193.0
[M+H-H2O]+ 445.97712 186.0
[M+HCOO]- 507.97806 191.8
[M+CH3COO]- 521.99371 223.6
[M+Na-2H]- 483.95453 198.3
[M]+ 462.97931 199.3
[M]- 462.98041 199.3
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.