CID 509968

Schembl7483094

Structural Information

Molecular Formula
C18H16Cl2N4O3S
SMILES
COC1=C(C=C(C=C1)CNC2=NN=C(S2)NC(=O)C3=C(C=CC=C3Cl)Cl)OC
InChI
InChI=1S/C18H16Cl2N4O3S/c1-26-13-7-6-10(8-14(13)27-2)9-21-17-23-24-18(28-17)22-16(25)15-11(19)4-3-5-12(15)20/h3-8H,9H2,1-2H3,(H,21,23)(H,22,24,25)
InChIKey
XCMBNTMPPZCESY-UHFFFAOYSA-N
Compound name
2,6-dichloro-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

438.032 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.03928 196.8
[M+Na]+ 461.02122 206.1
[M-H]- 437.02472 204.6
[M+NH4]+ 456.06582 207.1
[M+K]+ 476.99516 199.4
[M+H-H2O]+ 421.02926 188.5
[M+HCOO]- 483.03020 206.4
[M+CH3COO]- 497.04585 227.4
[M+Na-2H]- 459.00667 195.9
[M]+ 438.03145 205.5
[M]- 438.03255 205.5
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