CID 94837

6074-31-3

Structural Information

Molecular Formula

C₁₁H₁₃NOS

SMILES

CC1=CC(=C(C=C1SC#N)C(C)C)O

InChI

InChI=1S/C11H13NOS/c1-7(2)9-5-11(14-6-12)8(3)4-10(9)13/h4-5,7,13H,1-3H3

InChIKey

JCBPZRGUDJXNCD-UHFFFAOYSA-N

Compound name

(4-hydroxy-2-methyl-5-propan-2-ylphenyl) thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 207.0718 Da
Monoisotopic Mass: 3.9
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]+	208.07908	148.0
[M+Na]+	230.06102	158.7
[M-H]-	206.06452	151.5
[M+NH4]+	225.10562	165.8
[M+K]+	246.03496	155.3
[M+H-H2O]+	190.06906	136.6
[M+HCOO]-	252.07000	161.3
[M+CH3COO]-	266.08565	197.8
[M+Na-2H]-	228.04647	148.3
[M]+	207.07125	145.7
[M]-	207.07235	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe