CID 135467676

Nsc659833

Structural Information

Molecular Formula
C17H18N4O3S
SMILES
CCOC(=O)C1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/C(=S)NCC=C
InChI
InChI=1S/C17H18N4O3S/c1-3-10-18-17(25)19-11-13-14(16(23)24-4-2)20-21(15(13)22)12-8-6-5-7-9-12/h3,5-9,11,20H,1,4,10H2,2H3,(H,18,25)/b19-11+
InChIKey
IZIQHPVJEAGDQL-YBFXNURJSA-N
Compound name
ethyl 3-oxo-2-phenyl-4-[(E)-prop-2-enylcarbamothioyliminomethyl]-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.10995 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11723 185.1
[M+Na]+ 381.09917 192.1
[M-H]- 357.10267 189.6
[M+NH4]+ 376.14377 196.9
[M+K]+ 397.07311 186.1
[M+H-H2O]+ 341.10721 176.2
[M+HCOO]- 403.10815 203.0
[M+CH3COO]- 417.12380 214.8
[M+Na-2H]- 379.08462 183.3
[M]+ 358.10940 188.1
[M]- 358.11050 188.1
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.