CID 6478867

Schembl7482925

Structural Information

Molecular Formula
C19H18ClN5OS
SMILES
C1=CC=C(C=C1)NCCNC2=NN=C(S2)NC(=O)/C=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C19H18ClN5OS/c20-16-9-5-4-6-14(16)10-11-17(26)23-19-25-24-18(27-19)22-13-12-21-15-7-2-1-3-8-15/h1-11,21H,12-13H2,(H,22,24)(H,23,25,26)/b11-10+
InChIKey
MTZMJBDRKWCQFT-ZHACJKMWSA-N
Compound name
(E)-N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-3-(2-chlorophenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

399.09207 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.09935 190.5
[M+Na]+ 422.08129 196.9
[M-H]- 398.08479 197.6
[M+NH4]+ 417.12589 200.8
[M+K]+ 438.05523 188.5
[M+H-H2O]+ 382.08933 180.8
[M+HCOO]- 444.09027 205.9
[M+CH3COO]- 458.10592 199.3
[M+Na-2H]- 420.06674 192.5
[M]+ 399.09152 193.1
[M]- 399.09262 193.1
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