CID 2777777

86239-97-6

Structural Information

Molecular Formula

C₁₁H₁₇NS

SMILES

CC1(C2CCC(C2)C1(C)N=C=S)C

InChI

InChI=1S/C11H17NS/c1-10(2)8-4-5-9(6-8)11(10,3)12-7-13/h8-9H,4-6H2,1-3H3

InChIKey

JPUCWJZXLGZCHP-UHFFFAOYSA-N

Compound name

2-isothiocyanato-2,3,3-trimethylbicyclo[2.2.1]heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 195.10817 Da
Monoisotopic Mass: 4.3
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]+	196.115446	142.4
[M+Na]+	218.097388	151.9
[M-H]-	194.100894	147.0
[M+NH4]+	213.141993	172.4
[M+K]+	234.071328	148.9
[M+H-H2O]+	178.105430	139.7
[M+HCOO]-	240.106371	160.7
[M+CH3COO]-	254.122021	187.9
[M+Na-2H]-	216.082836	145.4
[M]+	195.10762142	144.8
[M]-	195.10871858	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe