CID 20871503

1-isothiocyanato-4-(propan-2-yloxy)benzene

Structural Information

Molecular Formula
C10H11NOS
SMILES
CC(C)OC1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C10H11NOS/c1-8(2)12-10-5-3-9(4-6-10)11-7-13/h3-6,8H,1-2H3
InChIKey
VCLAOKLKSZWCMH-UHFFFAOYSA-N
Compound name
1-isothiocyanato-4-propan-2-yloxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

193.05614 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.06342 139.9
[M+Na]+ 216.04536 147.9
[M-H]- 192.04886 145.3
[M+NH4]+ 211.08996 160.5
[M+K]+ 232.01930 145.3
[M+H-H2O]+ 176.05340 133.6
[M+HCOO]- 238.05434 160.9
[M+CH3COO]- 252.06999 187.2
[M+Na-2H]- 214.03081 143.2
[M]+ 193.05559 143.1
[M]- 193.05669 143.1
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