CID 6452989

54345-83-4

Structural Information

Molecular Formula
C14H10N2O8S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)N(NS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C14H10N2O8S2/c17-13-8-4-1-2-5-9(8)14(18)12-10(13)6-3-7-11(12)16(26(22,23)24)15-25(19,20)21/h1-7,15H,(H,19,20,21)(H,22,23,24)
InChIKey
YYBAPASHOARMHD-UHFFFAOYSA-N
Compound name
(9,10-dioxoanthracen-1-yl)-(sulfoamino)sulfamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

397.98785 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.99513 178.4
[M+Na]+ 420.97707 185.0
[M-H]- 396.98057 181.0
[M+NH4]+ 416.02167 189.5
[M+K]+ 436.95101 181.5
[M+H-H2O]+ 380.98511 172.5
[M+HCOO]- 442.98605 187.2
[M+CH3COO]- 457.00170 218.0
[M+Na-2H]- 418.96252 188.6
[M]+ 397.98730 183.3
[M]- 397.98840 183.3
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

patents stripe