CID 83011

Calcium;4-[[4-(2-methylanilino)-2,4-dioxobutyl]diazenyl]-3-nitrobenzenesulfonate

Structural Information

Molecular Formula
C17H16N4O7S
SMILES
CC1=CC=CC=C1NC(=O)CC(=O)CN=NC2=C(C=C(C=C2)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H16N4O7S/c1-11-4-2-3-5-14(11)19-17(23)8-12(22)10-18-20-15-7-6-13(29(26,27)28)9-16(15)21(24)25/h2-7,9H,8,10H2,1H3,(H,19,23)(H,26,27,28)
InChIKey
XLTOGBLPHZIBGF-UHFFFAOYSA-N
Compound name
4-[[4-(2-methylanilino)-2,4-dioxobutyl]diazenyl]-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.07397 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.08125 187.6
[M+Na]+ 443.06319 195.8
[M+NH4]+ 438.10779 190.5
[M+K]+ 459.03713 194.0
[M-H]- 419.06669 190.4
[M+Na-2H]- 441.04864 192.8
[M]+ 420.07342 189.3
[M]- 420.07452 189.3
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.