CID 172475

70209-94-8

Structural Information

Molecular Formula
C13H6Cl2N4O8S
SMILES
C1=C(C=C(C2=C1C(=O)N(N2)C3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H6Cl2N4O8S/c14-7-4-11(28(25,26)27)8(15)3-9(7)17-13(20)6-1-5(18(21)22)2-10(19(23)24)12(6)16-17/h1-4,16H,(H,25,26,27)
InChIKey
AEFOAYVJIITQFQ-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-(5,7-dinitro-3-oxo-1H-indazol-2-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

447.92834 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.93562 192.5
[M+Na]+ 470.91756 199.6
[M-H]- 446.92106 196.1
[M+NH4]+ 465.96216 199.4
[M+K]+ 486.89150 186.4
[M+H-H2O]+ 430.92560 195.7
[M+HCOO]- 492.92654 199.0
[M+CH3COO]- 506.94219 206.0
[M+Na-2H]- 468.90301 200.7
[M]+ 447.92779 195.3
[M]- 447.92889 195.3
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.