CID 356637

Nsc613258

Structural Information

Molecular Formula
C21H17N6O12S2
SMILES
COC1=CC(=C(C=C1N2N=C(N=[N+]2C3=CC(=C(C=C3OC)[N+](=O)[O-])S(=O)(=O)O)C4=CC=CC=C4)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C21H16N6O12S2/c1-38-17-8-15(26(28)29)19(40(32,33)34)10-13(17)24-22-21(12-6-4-3-5-7-12)23-25(24)14-11-20(41(35,36)37)16(27(30)31)9-18(14)39-2/h3-11H,1-2H3,(H-,32,33,34,35,36,37)/p+1
InChIKey
XFBUZFFSZFJSTK-UHFFFAOYSA-O
Compound name
4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.0346 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.04188 231.3
[M+Na]+ 632.02382 231.0
[M-H]- 608.02732 237.6
[M+NH4]+ 627.06842 225.1
[M+K]+ 647.99776 213.5
[M+H-H2O]+ 592.03186 230.9
[M+HCOO]- 654.03280 236.4
[M+CH3COO]- 668.04845 227.6
[M+Na-2H]- 630.00927 232.9
[M]+ 609.03405 228.7
[M]- 609.03515 228.7
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

No patent data available for this compound.