CID 104135

Disperse blue 148

Structural Information

Molecular Formula
C19H19N5O4S
SMILES
CCN(CCC(=O)OC)C1=CC=C(C=C1)N=NC2=C3C=C(C=CC3=NS2)[N+](=O)[O-]
InChI
InChI=1S/C19H19N5O4S/c1-3-23(11-10-18(25)28-2)14-6-4-13(5-7-14)20-21-19-16-12-15(24(26)27)8-9-17(16)22-29-19/h4-9,12H,3,10-11H2,1-2H3
InChIKey
VHLFTCNAACYPDY-UHFFFAOYSA-N
Compound name
methyl 3-[N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

324
Patents

413.11578 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.12306 194.6
[M+Na]+ 436.10500 199.5
[M-H]- 412.10850 204.9
[M+NH4]+ 431.14960 206.5
[M+K]+ 452.07894 193.0
[M+H-H2O]+ 396.11304 188.6
[M+HCOO]- 458.11398 219.4
[M+CH3COO]- 472.12963 230.0
[M+Na-2H]- 434.09045 200.6
[M]+ 413.11523 201.2
[M]- 413.11633 201.2
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