CID 435295

81466-82-2

Structural Information

Molecular Formula

C₁₅H₁₄N₂OS

SMILES

CC1=C(C2=CC=CC=C2C3=C1SC(=N3)NCC=C)O

InChI

InChI=1S/C15H14N2OS/c1-3-8-16-15-17-12-10-6-4-5-7-11(10)13(18)9(2)14(12)19-15/h3-7,18H,1,8H2,2H3,(H,16,17)

InChIKey

FGAOTPNMMQVQMS-UHFFFAOYSA-N

Compound name

4-methyl-2-(prop-2-enylamino)benzo[e][1,3]benzothiazol-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 270.08267 Da
Monoisotopic Mass: 4.6
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]+	271.089946	158.3
[M+Na]+	293.071888	170.0
[M-H]-	269.075394	162.3
[M+NH4]+	288.116493	177.9
[M+K]+	309.045828	163.3
[M+H-H2O]+	253.079930	152.5
[M+HCOO]-	315.080871	176.4
[M+CH3COO]-	329.096521	171.1
[M+Na-2H]-	291.057336	162.7
[M]+	270.08212142	163.1
[M]-	270.08321858	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe