CID 145913570

{4-[3-(trifluoromethyl)-3h-diazirin-3-yl]phenyl}thiourea

Structural Information

Molecular Formula
C9H7F3N4S
SMILES
C1=CC(=CC=C1C2(N=N2)C(F)(F)F)NC(=S)N
InChI
InChI=1S/C9H7F3N4S/c10-9(11,12)8(15-16-8)5-1-3-6(4-2-5)14-7(13)17/h1-4H,(H3,13,14,17)
InChIKey
SNQQGOYHQYPBPX-UHFFFAOYSA-N
Compound name
[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.03436 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.04164 145.0
[M+Na]+ 283.02358 155.6
[M-H]- 259.02708 146.0
[M+NH4]+ 278.06818 156.0
[M+K]+ 298.99752 150.0
[M+H-H2O]+ 243.03162 135.7
[M+HCOO]- 305.03256 159.8
[M+CH3COO]- 319.04821 198.2
[M+Na-2H]- 281.00903 150.3
[M]+ 260.03381 143.7
[M]- 260.03491 143.7
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

No patent data available for this compound.