CID 3075156

172701-59-6

Structural Information

Molecular Formula
C18H14ClN7OS
SMILES
COC1=C(N(N=C1C2=NN=C(S2)N)C3=CC(=CC=C3)Cl)N=NC4=CC=CC=C4
InChI
InChI=1S/C18H14ClN7OS/c1-27-15-14(17-23-24-18(20)28-17)25-26(13-9-5-6-11(19)10-13)16(15)22-21-12-7-3-2-4-8-12/h2-10H,1H3,(H2,20,24)
InChIKey
ILKKHANRRUZWIT-UHFFFAOYSA-N
Compound name
5-[1-(3-chlorophenyl)-4-methoxy-5-phenyldiazenylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.0669 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.07418 193.5
[M+Na]+ 434.05612 206.1
[M-H]- 410.05962 205.9
[M+NH4]+ 429.10072 204.3
[M+K]+ 450.03006 198.9
[M+H-H2O]+ 394.06416 182.6
[M+HCOO]- 456.06510 213.1
[M+CH3COO]- 470.08075 204.9
[M+Na-2H]- 432.04157 194.7
[M]+ 411.06635 201.7
[M]- 411.06745 201.7
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.