CID 3077098

Acetic acid, ((1-phenyl-1h-tetrazol-5-yl)thio)-, 2-(((4-chlorophenyl)amino)carbonyl)hydrazide

Structural Information

Molecular Formula
C16H14ClN7O2S
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)SCC(=O)NNC(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H14ClN7O2S/c17-11-6-8-12(9-7-11)18-15(26)20-19-14(25)10-27-16-21-22-23-24(16)13-4-2-1-3-5-13/h1-9H,10H2,(H,19,25)(H2,18,20,26)
InChIKey
CFRBPEAWSAFZIN-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

403.06183 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.06911 186.6
[M+Na]+ 426.05105 193.8
[M-H]- 402.05455 192.1
[M+NH4]+ 421.09565 194.1
[M+K]+ 442.02499 187.1
[M+H-H2O]+ 386.05909 176.3
[M+HCOO]- 448.06003 199.7
[M+CH3COO]- 462.07568 195.1
[M+Na-2H]- 424.03650 189.8
[M]+ 403.06128 189.7
[M]- 403.06238 189.7
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.