CID 458738

4-acetylaminophenylthiocyanate

Structural Information

Molecular Formula
C9H8N2OS
SMILES
CC(=O)NC1=CC=C(C=C1)SC#N
InChI
InChI=1S/C9H8N2OS/c1-7(12)11-8-2-4-9(5-3-8)13-6-10/h2-5H,1H3,(H,11,12)
InChIKey
APEAGEVJCMOJFZ-UHFFFAOYSA-N
Compound name
(4-acetamidophenyl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

192.03574 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.043016 145.7
[M+Na]+ 215.024958 155.5
[M-H]- 191.028464 149.8
[M+NH4]+ 210.069563 163.7
[M+K]+ 230.998898 152.5
[M+H-H2O]+ 175.033000 133.3
[M+HCOO]- 237.033941 161.8
[M+CH3COO]- 251.049591 195.6
[M+Na-2H]- 213.010406 148.6
[M]+ 192.03519142 142.2
[M]- 192.03628858 142.2
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