CID 47527

N-(4-(2-chloro-4,6-dinitrophenylazo)-3-methylphenyl)diethanolamine

Structural Information

Molecular Formula
C17H18ClN5O6
SMILES
CC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H18ClN5O6/c1-11-8-12(21(4-6-24)5-7-25)2-3-15(11)19-20-17-14(18)9-13(22(26)27)10-16(17)23(28)29/h2-3,8-10,24-25H,4-7H2,1H3
InChIKey
KMLVKWGMGPTYLS-UHFFFAOYSA-N
Compound name
2-[4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.09457 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.10185 196.6
[M+Na]+ 446.08379 199.4
[M-H]- 422.08729 203.6
[M+NH4]+ 441.12839 204.6
[M+K]+ 462.05773 188.8
[M+H-H2O]+ 406.09183 196.4
[M+HCOO]- 468.09277 219.7
[M+CH3COO]- 482.10842 223.6
[M+Na-2H]- 444.06924 202.3
[M]+ 423.09402 198.4
[M]- 423.09512 198.4
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.