CID 135467692

Nsc660063

Structural Information

Molecular Formula
C14H15N5O2S
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/C(=S)NNC(=O)C
InChI
InChI=1S/C14H15N5O2S/c1-9-12(8-15-14(22)17-16-10(2)20)13(21)19(18-9)11-6-4-3-5-7-11/h3-8,18H,1-2H3,(H,16,20)(H,17,22)/b15-8+
InChIKey
YUGJVOOJXHXTMM-OVCLIPMQSA-N
Compound name
(3E)-1-acetamido-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.09464 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10192 173.7
[M+Na]+ 340.08386 181.3
[M-H]- 316.08736 178.8
[M+NH4]+ 335.12846 187.2
[M+K]+ 356.05780 175.9
[M+H-H2O]+ 300.09190 165.0
[M+HCOO]- 362.09284 193.2
[M+CH3COO]- 376.10849 209.1
[M+Na-2H]- 338.06931 173.9
[M]+ 317.09409 174.3
[M]- 317.09519 174.3
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.