CID 2761429

3,5-difluorobenzyl mercaptan

Structural Information

Molecular Formula
C7H6F2S
SMILES
C1=C(C=C(C=C1F)F)CS
InChI
InChI=1S/C7H6F2S/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
InChIKey
JXFKXTFQKJLIHC-UHFFFAOYSA-N
Compound name
(3,5-difluorophenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

160.01582 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.02310 123.7
[M+Na]+ 183.00504 134.1
[M-H]- 159.00854 125.7
[M+NH4]+ 178.04964 145.7
[M+K]+ 198.97898 131.0
[M+H-H2O]+ 143.01308 117.0
[M+HCOO]- 205.01402 141.4
[M+CH3COO]- 219.02967 177.0
[M+Na-2H]- 180.99049 127.1
[M]+ 160.01527 123.6
[M]- 160.01637 123.6
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