CID 9567698

Bdbm5122

Structural Information

Molecular Formula
C14H14N4O4S2
SMILES
CC(C)C1=C(N(/C(=N/S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])/S1)C)C#N
InChI
InChI=1S/C14H14N4O4S2/c1-9(2)13-12(8-15)17(3)14(23-13)16-24(21,22)11-6-4-5-10(7-11)18(19)20/h4-7,9H,1-3H3/b16-14-
InChIKey
PKPUQAHREZJAKY-PEZBUJJGSA-N
Compound name
(NZ)-N-(4-cyano-3-methyl-5-propan-2-yl-1,3-thiazol-2-ylidene)-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.04565 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.05293 199.0
[M+Na]+ 389.03487 208.0
[M-H]- 365.03837 205.2
[M+NH4]+ 384.07947 210.3
[M+K]+ 405.00881 199.9
[M+H-H2O]+ 349.04291 188.5
[M+HCOO]- 411.04385 209.4
[M+CH3COO]- 425.05950 218.1
[M+Na-2H]- 387.02032 199.2
[M]+ 366.04510 195.7
[M]- 366.04620 195.7
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.