CID 146030227

Gtps (ssre-018)

Structural Information

Molecular Formula
C8H8F3N5O3S
SMILES
C1=CC(=C(N=C1)S(=O)(=O)NC(=O)N=C(N)N)C(F)(F)F
InChI
InChI=1S/C8H8F3N5O3S/c9-8(10,11)4-2-1-3-14-5(4)20(18,19)16-7(17)15-6(12)13/h1-3H,(H5,12,13,15,16,17)
InChIKey
HJQDQTGEWXKJEF-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-3-[3-(trifluoromethyl)pyridin-2-yl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

311.03 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.03728 159.2
[M+Na]+ 334.01922 165.9
[M-H]- 310.02272 158.1
[M+NH4]+ 329.06382 171.4
[M+K]+ 349.99316 162.7
[M+H-H2O]+ 294.02726 149.0
[M+HCOO]- 356.02820 174.6
[M+CH3COO]- 370.04385 208.5
[M+Na-2H]- 332.00467 162.8
[M]+ 311.02945 153.6
[M]- 311.03055 153.6
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

No patent data available for this compound.