CID 100974

Methyl 4-amino-5-thiocyanato-o-anisate

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₃S

SMILES

COC1=CC(=C(C=C1C(=O)OC)SC#N)N

InChI

InChI=1S/C10H10N2O3S/c1-14-8-4-7(12)9(16-5-11)3-6(8)10(13)15-2/h3-4H,12H2,1-2H3

InChIKey

IRGMWPMUTWZIIJ-UHFFFAOYSA-N

Compound name

methyl 4-amino-2-methoxy-5-thiocyanatobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 238.04121 Da
Monoisotopic Mass: 1.6
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]+	239.048486	154.5
[M+Na]+	261.030428	164.8
[M-H]-	237.033934	158.4
[M+NH4]+	256.075033	170.8
[M+K]+	277.004368	162.7
[M+H-H2O]+	221.038470	141.9
[M+HCOO]-	283.039411	170.0
[M+CH3COO]-	297.055061	203.6
[M+Na-2H]-	259.015876	155.0
[M]+	238.04066142	153.5
[M]-	238.04175858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe