CID 116713

1-chloro-3-(ethyl(3-methyl-4-((5-nitrothiazol-2-yl)azo)phenyl)amino)propan-2-ol

Structural Information

Molecular Formula
C15H18ClN5O3S
SMILES
CCN(CC(CCl)O)C1=CC(=C(C=C1)N=NC2=NC=C(S2)[N+](=O)[O-])C
InChI
InChI=1S/C15H18ClN5O3S/c1-3-20(9-12(22)7-16)11-4-5-13(10(2)6-11)18-19-15-17-8-14(25-15)21(23)24/h4-6,8,12,22H,3,7,9H2,1-2H3
InChIKey
DFLFULOEUOENOW-UHFFFAOYSA-N
Compound name
1-chloro-3-[N-ethyl-3-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

383.08188 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08916 187.4
[M+Na]+ 406.07110 192.0
[M-H]- 382.07460 195.4
[M+NH4]+ 401.11570 200.1
[M+K]+ 422.04504 184.5
[M+H-H2O]+ 366.07914 183.2
[M+HCOO]- 428.08008 206.0
[M+CH3COO]- 442.09573 221.3
[M+Na-2H]- 404.05655 189.6
[M]+ 383.08133 192.2
[M]- 383.08243 192.2
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

No patent data available for this compound.