CID 3018425

73384-74-4

Structural Information

Molecular Formula

C₂₀H₂₁N₅O₂S

SMILES

CC1=C(C=CC(=C1)N(CCC#N)CCO)N=NC2=NC3=C(S2)C=C(C=C3)OC

InChI

InChI=1S/C20H21N5O2S/c1-14-12-15(25(10-11-26)9-3-8-21)4-6-17(14)23-24-20-22-18-7-5-16(27-2)13-19(18)28-20/h4-7,12-13,26H,3,9-11H2,1-2H3

InChIKey

RBHMUFXLBCEVRD-UHFFFAOYSA-N

Compound name

3-[N-(2-hydroxyethyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)diazenyl]-3-methylanilino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 395.1416 Da
Monoisotopic Mass: 4.0
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]+	396.148876	199.7
[M+Na]+	418.130818	209.6
[M-H]-	394.134324	206.9
[M+NH4]+	413.175423	211.8
[M+K]+	434.104758	204.0
[M+H-H2O]+	378.138860	183.4
[M+HCOO]-	440.139801	218.4
[M+CH3COO]-	454.155451	239.2
[M+Na-2H]-	416.116266	201.2
[M]+	395.14105142	202.4
[M]-	395.14214858	202.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.