CID 135406495

172701-56-3

Structural Information

Molecular Formula
C18H16ClN7O2S
SMILES
COC1=C(N(N=C1C(=O)NNC(=S)N)C2=CC(=CC=C2)Cl)N=NC3=CC=CC=C3
InChI
InChI=1S/C18H16ClN7O2S/c1-28-15-14(17(27)23-24-18(20)29)25-26(13-9-5-6-11(19)10-13)16(15)22-21-12-7-3-2-4-8-12/h2-10H,1H3,(H,23,27)(H3,20,24,29)
InChIKey
FVPLYGFDJRGOKU-UHFFFAOYSA-N
Compound name
[[1-(3-chlorophenyl)-4-methoxy-5-phenyldiazenylpyrazole-3-carbonyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.07748 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.08476 199.2
[M+Na]+ 452.06670 206.4
[M-H]- 428.07020 209.5
[M+NH4]+ 447.11130 209.1
[M+K]+ 468.04064 200.5
[M+H-H2O]+ 412.07474 189.0
[M+HCOO]- 474.07568 218.4
[M+CH3COO]- 488.09133 237.5
[M+Na-2H]- 450.05215 200.9
[M]+ 429.07693 203.6
[M]- 429.07803 203.6
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.