CID 3084786

40495-69-0

Structural Information

Molecular Formula
C14H7BrClNO4S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)S(=O)(=O)Cl)Br
InChI
InChI=1S/C14H7BrClNO4S/c15-8-5-9(22(16,20)21)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2
InChIKey
QHVDMXMRCQFJNU-UHFFFAOYSA-N
Compound name
1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

398.89676 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.90404 167.1
[M+Na]+ 421.88598 182.3
[M-H]- 397.88948 175.4
[M+NH4]+ 416.93058 185.5
[M+K]+ 437.85992 168.3
[M+H-H2O]+ 381.89402 168.3
[M+HCOO]- 443.89496 176.7
[M+CH3COO]- 457.91061 215.0
[M+Na-2H]- 419.87143 173.7
[M]+ 398.89621 190.7
[M]- 398.89731 190.7
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

patents stripe