CID 2758332

302912-39-6

Structural Information

Molecular Formula
C7H3F2NS
SMILES
C1=C(C=C(C=C1F)F)N=C=S
InChI
InChI=1S/C7H3F2NS/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
InChIKey
DXELGKWEMRVTGD-UHFFFAOYSA-N
Compound name
1,3-difluoro-5-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

170.99542 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.00270 126.1
[M+Na]+ 193.98464 136.7
[M-H]- 169.98814 129.5
[M+NH4]+ 189.02924 147.9
[M+K]+ 209.95858 133.0
[M+H-H2O]+ 153.99268 118.7
[M+HCOO]- 215.99362 146.7
[M+CH3COO]- 230.00927 181.9
[M+Na-2H]- 191.97009 130.3
[M]+ 170.99487 125.6
[M]- 170.99597 125.6
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