CID 17191

Disperse blue 3

Structural Information

Molecular Formula
C17H16N2O3
SMILES
CNC1=C2C(=C(C=C1)NCCO)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C17H16N2O3/c1-18-12-6-7-13(19-8-9-20)15-14(12)16(21)10-4-2-3-5-11(10)17(15)22/h2-7,18-20H,8-9H2,1H3
InChIKey
NLXFWUZKOOWWFD-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethylamino)-4-(methylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

3
References

8941
Patents

296.1161 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.123376 164.2
[M+Na]+ 319.105318 172.5
[M-H]- 295.108824 168.6
[M+NH4]+ 314.149923 180.7
[M+K]+ 335.079258 167.5
[M+H-H2O]+ 279.113360 157.0
[M+HCOO]- 341.114301 185.6
[M+CH3COO]- 355.129951 209.4
[M+Na-2H]- 317.090766 170.7
[M]+ 296.11555142 164.7
[M]- 296.11664858 164.7
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