CID 480028

S-ethyl 4-aminobenzenecarbothioate

Structural Information

Molecular Formula
C9H11NOS
SMILES
CCSC(=O)C1=CC=C(C=C1)N
InChI
InChI=1S/C9H11NOS/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
InChIKey
QLNRHFNYAPBGCX-UHFFFAOYSA-N
Compound name
S-ethyl 4-aminobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

181.05614 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.06342 137.3
[M+Na]+ 204.04536 145.0
[M-H]- 180.04886 140.8
[M+NH4]+ 199.08996 157.5
[M+K]+ 220.01930 141.9
[M+H-H2O]+ 164.05340 131.4
[M+HCOO]- 226.05434 156.2
[M+CH3COO]- 240.06999 181.7
[M+Na-2H]- 202.03081 139.6
[M]+ 181.05559 138.0
[M]- 181.05669 138.0
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