CID 3085712

Benzothiazolium, 2-((4-((2-hydroxyethyl)methylamino)phenyl)azo)-6-methoxy-3-methyl-, chloride

Structural Information

Molecular Formula
C18H21N4O2S
SMILES
C[N+]1=C(SC2=C1C=CC(=C2)OC)N=NC3=CC=C(C=C3)N(C)CCO
InChI
InChI=1S/C18H21N4O2S/c1-21(10-11-23)14-6-4-13(5-7-14)19-20-18-22(2)16-9-8-15(24-3)12-17(16)25-18/h4-9,12,23H,10-11H2,1-3H3/q+1
InChIKey
NYMJZZRWPNXFTI-UHFFFAOYSA-N
Compound name
2-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

357.13852 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.14580 182.1
[M+Na]+ 380.12774 190.6
[M-H]- 356.13124 192.2
[M+NH4]+ 375.17234 197.5
[M+K]+ 396.10168 181.4
[M+H-H2O]+ 340.13578 175.5
[M+HCOO]- 402.13672 205.8
[M+CH3COO]- 416.15237 218.3
[M+Na-2H]- 378.11319 188.4
[M]+ 357.13797 189.4
[M]- 357.13907 189.4
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