CID 116401

Laurylamine thiocyanate

Structural Information

Molecular Formula

C₁₃H₂₆N₂S

SMILES

C(CCCCCCSC#N)CCCCCN

InChI

InChI=1S/C13H26N2S/c14-11-9-7-5-3-1-2-4-6-8-10-12-16-13-15/h1-12,14H2

InChIKey

NAJZMMXVEXOFBK-UHFFFAOYSA-N

Compound name

12-aminododecyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.18167 Da
Monoisotopic Mass: 4.7
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]+	243.18895	156.4
[M+Na]+	265.17089	162.3
[M-H]-	241.17439	156.2
[M+NH4]+	260.21549	172.7
[M+K]+	281.14483	159.4
[M+H-H2O]+	225.17893	143.8
[M+HCOO]-	287.17987	170.1
[M+CH3COO]-	301.19552	208.1
[M+Na-2H]-	263.15634	156.6
[M]+	242.18112	155.5
[M]-	242.18222	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.