CID 11205153

Thiencarbazone-methyl

Structural Information

Molecular Formula
C12H14N4O7S2
SMILES
CC1=C(C(=CS1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)C
InChI
InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18)
InChIKey
XSKZXGDFSCCXQX-UHFFFAOYSA-N
Compound name
methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

11686
Patents

390.0304 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.03768 185.6
[M+Na]+ 413.01962 196.6
[M-H]- 389.02312 191.0
[M+NH4]+ 408.06422 197.5
[M+K]+ 428.99356 193.8
[M+H-H2O]+ 373.02766 179.8
[M+HCOO]- 435.02860 198.7
[M+CH3COO]- 449.04425 214.1
[M+Na-2H]- 411.00507 183.7
[M]+ 390.02985 196.9
[M]- 390.03095 196.9
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