CID 84802

Disperse blue 124

Structural Information

Molecular Formula
C16H19N5O4S
SMILES
CCN(CCOC(=O)C)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])C
InChI
InChI=1S/C16H19N5O4S/c1-4-20(7-8-25-12(3)22)13-5-6-14(11(2)9-13)18-19-16-17-10-15(26-16)21(23)24/h5-6,9-10H,4,7-8H2,1-3H3
InChIKey
HMAJVAFLGGPIPN-UHFFFAOYSA-N
Compound name
2-[N-ethyl-3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

31
References

89
Patents

377.11578 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.12306 187.0
[M+Na]+ 400.10500 191.4
[M-H]- 376.10850 196.5
[M+NH4]+ 395.14960 199.7
[M+K]+ 416.07894 185.8
[M+H-H2O]+ 360.11304 181.3
[M+HCOO]- 422.11398 211.7
[M+CH3COO]- 436.12963 223.8
[M+Na-2H]- 398.09045 190.0
[M]+ 377.11523 192.3
[M]- 377.11633 192.3
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