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
2
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 190.1
[M+Na]+ 443.06319 193.0
[M-H]- 419.06669 197.5
[M+NH4]+ 438.10779 198.2
[M+K]+ 459.03713 186.4
[M+H-H2O]+ 403.07123 184.7
[M+HCOO]- 465.07217 211.2
[M+CH3COO]- 479.08782 223.6
[M+Na-2H]- 441.04864 196.4
[M]+ 420.07342 192.1
[M]- 420.07452 192.1
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.