CID 141004

1-butyl-4-isothiocyanatobenzene

Structural Information

Molecular Formula
C11H13NS
SMILES
CCCCC1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C11H13NS/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3
InChIKey
PXVPXJHMTUKENZ-UHFFFAOYSA-N
Compound name
1-butyl-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

83
Patents

191.07687 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.08415 140.1
[M+Na]+ 214.06609 148.1
[M-H]- 190.06959 145.3
[M+NH4]+ 209.11069 161.0
[M+K]+ 230.04003 144.3
[M+H-H2O]+ 174.07413 133.8
[M+HCOO]- 236.07507 161.6
[M+CH3COO]- 250.09072 187.4
[M+Na-2H]- 212.05154 144.0
[M]+ 191.07632 142.9
[M]- 191.07742 142.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe