CID 199768

4922-95-6

Structural Information

Molecular Formula
C11H14N6O3S
SMILES
CCNC(=O)NC1=CC=C(C=C1)C2=NNC(=N2)S(=O)(=O)N
InChI
InChI=1S/C11H14N6O3S/c1-2-13-10(18)14-8-5-3-7(4-6-8)9-15-11(17-16-9)21(12,19)20/h3-6H,2H2,1H3,(H2,12,19,20)(H2,13,14,18)(H,15,16,17)
InChIKey
MLGPNLVHULUZJN-UHFFFAOYSA-N
Compound name
1-ethyl-3-[4-(5-sulfamoyl-1H-1,2,4-triazol-3-yl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.0848 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09208 167.4
[M+Na]+ 333.07402 174.7
[M-H]- 309.07752 169.5
[M+NH4]+ 328.11862 178.4
[M+K]+ 349.04796 169.8
[M+H-H2O]+ 293.08206 158.9
[M+HCOO]- 355.08300 184.0
[M+CH3COO]- 369.09865 203.6
[M+Na-2H]- 331.05947 170.9
[M]+ 310.08425 166.5
[M]- 310.08535 166.5
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.