CID 509371

Schembl7490961

Structural Information

Molecular Formula
C18H14Cl2N4O3S
SMILES
C1OC2=C(O1)C=C(C=C2)CCNC3=NN=C(S3)NC(=O)C4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C18H14Cl2N4O3S/c19-11-2-1-3-12(20)15(11)16(25)22-18-24-23-17(28-18)21-7-6-10-4-5-13-14(8-10)27-9-26-13/h1-5,8H,6-7,9H2,(H,21,23)(H,22,24,25)
InChIKey
VBHPWTRLDZHJAJ-UHFFFAOYSA-N
Compound name
N-[5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-2,6-dichlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

436.01636 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.02364 199.4
[M+Na]+ 459.00558 208.9
[M-H]- 435.00908 209.2
[M+NH4]+ 454.05018 209.8
[M+K]+ 474.97952 204.6
[M+H-H2O]+ 419.01362 192.6
[M+HCOO]- 481.01456 206.7
[M+CH3COO]- 495.03021 209.0
[M+Na-2H]- 456.99103 198.8
[M]+ 436.01581 207.5
[M]- 436.01691 207.5
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

patents stripe