CID 389293

Nsc685112

Structural Information

Molecular Formula
C16H20N4O2S2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CSC(=S)N(C)C
InChI
InChI=1S/C16H20N4O2S2/c1-11-14(17-13(21)10-24-16(23)18(2)3)15(22)20(19(11)4)12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,17,21)
InChIKey
IMKDVRMSGNKZKU-UHFFFAOYSA-N
Compound name
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.10278 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.11006 184.1
[M+Na]+ 387.09200 192.2
[M-H]- 363.09550 190.1
[M+NH4]+ 382.13660 197.2
[M+K]+ 403.06594 186.9
[M+H-H2O]+ 347.10004 176.1
[M+HCOO]- 409.10098 196.4
[M+CH3COO]- 423.11663 220.3
[M+Na-2H]- 385.07745 180.3
[M]+ 364.10223 189.5
[M]- 364.10333 189.5
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.