CID 91997932

1065519-44-9

Structural Information

Molecular Formula
C22H28N6O7S
SMILES
CC(=O)C(C(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCCN(C)C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C22H28N6O7S/c1-15(29)21(26-25-19-11-8-17(28(31)32)14-20(19)35-4)22(30)24-16-6-9-18(10-7-16)36(33,34)23-12-5-13-27(2)3/h6-11,14,21,23H,5,12-13H2,1-4H3,(H,24,30)
InChIKey
MQLUSMUCKZNBBC-UHFFFAOYSA-N
Compound name
N-[4-[3-(dimethylamino)propylsulfamoyl]phenyl]-2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

520.174 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.18128 216.4
[M+Na]+ 543.16322 215.1
[M-H]- 519.16672 225.0
[M+NH4]+ 538.20782 242.4
[M+K]+ 559.13716 211.0
[M+H-H2O]+ 503.17126 209.0
[M+HCOO]- 565.17220 242.1
[M+CH3COO]- 579.18785 254.3
[M+Na-2H]- 541.14867 221.2
[M]+ 520.17345 220.6
[M]- 520.17455 220.6
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.