CID 141194

2-isothiocyanato-1,3-bis(propan-2-yl)benzene

Structural Information

Molecular Formula
C13H17NS
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N=C=S
InChI
InChI=1S/C13H17NS/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3
InChIKey
HZGOUCYIYIFQHX-UHFFFAOYSA-N
Compound name
2-isothiocyanato-1,3-di(propan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

124
Patents

219.10817 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.11545 148.9
[M+Na]+ 242.09739 156.3
[M-H]- 218.10089 154.2
[M+NH4]+ 237.14199 168.8
[M+K]+ 258.07133 153.0
[M+H-H2O]+ 202.10543 142.6
[M+HCOO]- 264.10637 167.5
[M+CH3COO]- 278.12202 196.2
[M+Na-2H]- 240.08284 148.9
[M]+ 219.10762 151.6
[M]- 219.10872 151.6
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