CID 117701

Einecs 247-394-2

Structural Information

Molecular Formula
C19H22BrN5O5S
SMILES
CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])S(=O)(=O)C)NC(=O)C
InChI
InChI=1S/C19H22BrN5O5S/c1-5-24(6-2)13-7-8-16(17(10-13)21-12(3)26)22-23-19-15(20)9-14(25(27)28)11-18(19)31(4,29)30/h7-11H,5-6H2,1-4H3,(H,21,26)
InChIKey
GHZNIHNOUZAYQX-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-6-methylsulfonyl-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.0525 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.05978 198.0
[M+Na]+ 534.04172 204.3
[M-H]- 510.04522 209.7
[M+NH4]+ 529.08632 208.0
[M+K]+ 550.01566 189.0
[M+H-H2O]+ 494.04976 195.8
[M+HCOO]- 556.05070 218.5
[M+CH3COO]- 570.06635 244.2
[M+Na-2H]- 532.02717 203.9
[M]+ 511.05195 220.3
[M]- 511.05305 220.3
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

patents stripe