CID 135546196

172701-57-4

Structural Information

Molecular Formula
C18H15ClN8O4S
SMILES
COC1=C(N(N=C1C(=O)NNC(=S)N)C2=CC(=CC=C2)Cl)N=NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H15ClN8O4S/c1-31-15-14(17(28)23-24-18(20)32)25-26(13-4-2-3-10(19)9-13)16(15)22-21-11-5-7-12(8-6-11)27(29)30/h2-9H,1H3,(H,23,28)(H3,20,24,32)
InChIKey
CZUWJGFACCGNNV-UHFFFAOYSA-N
Compound name
[[1-(3-chlorophenyl)-4-methoxy-5-[(4-nitrophenyl)diazenyl]pyrazole-3-carbonyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.06256 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.06984 204.7
[M+Na]+ 497.05178 208.9
[M-H]- 473.05528 214.6
[M+NH4]+ 492.09638 211.1
[M+K]+ 513.02572 199.9
[M+H-H2O]+ 457.05982 198.6
[M+HCOO]- 519.06076 224.1
[M+CH3COO]- 533.07641 239.1
[M+Na-2H]- 495.03723 209.1
[M]+ 474.06201 206.7
[M]- 474.06311 206.7
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.