CID 112153

Disperse blue 102

Structural Information

Molecular Formula
C15H19N5O4S
SMILES
CCN(CC(CO)O)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])C
InChI
InChI=1S/C15H19N5O4S/c1-3-19(8-12(22)9-21)11-4-5-13(10(2)6-11)17-18-15-16-7-14(25-15)20(23)24/h4-7,12,21-22H,3,8-9H2,1-2H3
InChIKey
COCWIIAFGQLMGS-UHFFFAOYSA-N
Compound name
3-[N-ethyl-3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

168
Patents

365.11578 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.12306 180.3
[M+Na]+ 388.10500 183.8
[M-H]- 364.10850 187.1
[M+NH4]+ 383.14960 192.0
[M+K]+ 404.07894 177.4
[M+H-H2O]+ 348.11304 175.2
[M+HCOO]- 410.11398 202.2
[M+CH3COO]- 424.12963 217.3
[M+Na-2H]- 386.09045 183.4
[M]+ 365.11523 182.4
[M]- 365.11633 182.4
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

patents stripe