CID 113041

63134-02-1

Structural Information

Molecular Formula

C₂₁H₂₅N₅OS

SMILES

CCN(CCNC(=O)C)C1=CC(=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)C)C

InChI

InChI=1S/C21H25N5OS/c1-5-26(11-10-22-16(4)27)17-7-9-18(15(3)13-17)24-25-21-23-19-8-6-14(2)12-20(19)28-21/h6-9,12-13H,5,10-11H2,1-4H3,(H,22,27)

InChIKey

VAAUVVLIZRXVHB-UHFFFAOYSA-N

Compound name

N-[2-[N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 395.17798 Da
Monoisotopic Mass: 5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	396.185256	196.3
[M+Na]+	418.167198	203.6
[M-H]-	394.170704	207.0
[M+NH4]+	413.211803	210.7
[M+K]+	434.141138	199.5
[M+H-H2O]+	378.175240	186.2
[M+HCOO]-	440.176181	220.6
[M+CH3COO]-	454.191831	239.0
[M+Na-2H]-	416.152646	198.5
[M]+	395.17743142	204.5
[M]-	395.17852858	204.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.