CID 76642

Ethanol, 2-[[4-[(2-chloro-4,6-dinitrophenyl)azo]-1-naphthalenyl]amino]-

Structural Information

Molecular Formula
C18H14ClN5O5
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=C(C=C(C=C3Cl)[N+](=O)[O-])[N+](=O)[O-])NCCO
InChI
InChI=1S/C18H14ClN5O5/c19-14-9-11(23(26)27)10-17(24(28)29)18(14)22-21-16-6-5-15(20-7-8-25)12-3-1-2-4-13(12)16/h1-6,9-10,20,25H,7-8H2
InChIKey
DQMYXIPCBKSDCB-UHFFFAOYSA-N
Compound name
2-[[4-[(2-chloro-4,6-dinitrophenyl)diazenyl]naphthalen-1-yl]amino]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

96
Patents

415.06836 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.07564 192.3
[M+Na]+ 438.05758 195.7
[M-H]- 414.06108 199.8
[M+NH4]+ 433.10218 201.2
[M+K]+ 454.03152 183.7
[M+H-H2O]+ 398.06562 191.7
[M+HCOO]- 460.06656 215.3
[M+CH3COO]- 474.08221 221.8
[M+Na-2H]- 436.04303 201.6
[M]+ 415.06781 192.9
[M]- 415.06891 192.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe