CID 9567693

Bdbm5116

Structural Information

Molecular Formula
C14H14F3N3O4S2
SMILES
CC(C)C1=C(N(/C(=N/S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])/S1)C)C(F)(F)F
InChI
InChI=1S/C14H14F3N3O4S2/c1-8(2)11-12(14(15,16)17)19(3)13(25-11)18-26(23,24)10-6-4-5-9(7-10)20(21)22/h4-8H,1-3H3/b18-13-
InChIKey
VGHZPJFAGPDRIR-AQTBWJFISA-N
Compound name
(NZ)-N-[3-methyl-5-propan-2-yl-4-(trifluoromethyl)-1,3-thiazol-2-ylidene]-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

409.03778 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.04506 184.3
[M+Na]+ 432.02700 192.0
[M-H]- 408.03050 187.6
[M+NH4]+ 427.07160 195.5
[M+K]+ 448.00094 182.5
[M+H-H2O]+ 392.03504 178.9
[M+HCOO]- 454.03598 194.2
[M+CH3COO]- 468.05163 215.2
[M+Na-2H]- 430.01245 186.9
[M]+ 409.03723 183.3
[M]- 409.03833 183.3
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.