CID 356635

Nsc613257

Structural Information

Molecular Formula
C20H12Cl2N7O11S2
SMILES
C1=CC=C(C=C1)NC(=O)C2=NN([N+](=N2)C3=CC(=C(C=C3Cl)[N+](=O)[O-])S(=O)(=O)O)C4=CC(=C(C=C4Cl)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C20H11Cl2N7O11S2/c21-11-6-15(28(31)32)17(41(35,36)37)8-13(11)26-24-19(20(30)23-10-4-2-1-3-5-10)25-27(26)14-9-18(42(38,39)40)16(29(33)34)7-12(14)22/h1-9H,(H2-,23,30,35,36,37,38,39,40)/p+1
InChIKey
YHFMVLRGDOAYII-UHFFFAOYSA-O
Compound name
4-chloro-5-[3-(2-chloro-4-nitro-5-sulfophenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.94135 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.94863 229.7
[M+Na]+ 682.93057 200.6
[M-H]- 658.93407 189.7
[M+NH4]+ 677.97517 195.8
[M+K]+ 698.90451 211.3
[M+H-H2O]+ 642.93861 231.5
[M+HCOO]- 704.93955 198.3
[M+CH3COO]- 718.95520 232.7
[M+Na-2H]- 680.91602 217.8
[M]+ 659.94080 248.2
[M]- 659.94190 248.2
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.