CID 23424490

1-ethoxy-3-isothiocyanatobenzene

Structural Information

Molecular Formula
C9H9NOS
SMILES
CCOC1=CC=CC(=C1)N=C=S
InChI
InChI=1S/C9H9NOS/c1-2-11-9-5-3-4-8(6-9)10-7-12/h3-6H,2H2,1H3
InChIKey
QETAUIVXAOCKML-UHFFFAOYSA-N
Compound name
1-ethoxy-3-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

179.04048 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04776 134.9
[M+Na]+ 202.02970 143.7
[M-H]- 178.03320 140.4
[M+NH4]+ 197.07430 156.2
[M+K]+ 218.00364 140.8
[M+H-H2O]+ 162.03774 128.7
[M+HCOO]- 224.03868 157.3
[M+CH3COO]- 238.05433 183.3
[M+Na-2H]- 200.01515 139.9
[M]+ 179.03993 138.4
[M]- 179.04103 138.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe