CID 356639

Nsc613259

Structural Information

Molecular Formula
C21H16N7O12S2
SMILES
COC1=CC(=C(C=C1[N+]2=NC(=NN2C3=CC(=C(C=C3)[N+](=O)[O-])S(=O)(=O)O)C(=O)NC4=CC=CC=C4)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C21H15N7O12S2/c1-40-17-10-16(28(32)33)19(42(37,38)39)11-15(17)26-24-20(21(29)22-12-5-3-2-4-6-12)23-25(26)13-7-8-14(27(30)31)18(9-13)41(34,35)36/h2-11H,1H3,(H2-,22,29,34,35,36,37,38,39)/p+1
InChIKey
LIVBMPHXTZZVGE-UHFFFAOYSA-O
Compound name
4-methoxy-2-nitro-5-[3-(4-nitro-3-sulfophenyl)-5-(phenylcarbamoyl)tetrazol-2-ium-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.02985 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.03713 208.9
[M+Na]+ 645.01907 220.8
[M-H]- 621.02257 210.3
[M+NH4]+ 640.06367 216.4
[M+K]+ 660.99301 209.4
[M+H-H2O]+ 605.02711 197.8
[M+HCOO]- 667.02805 218.5
[M+CH3COO]- 681.04370 229.9
[M+Na-2H]- 643.00452 236.2
[M]+ 622.02930 269.5
[M]- 622.03040 269.5
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.