CID 3006103

Schembl13640786

Structural Information

Molecular Formula
C17H15ClN4OS
SMILES
CC1=C(N(C(=S)N1)NC2=CC(=CC=C2)Cl)C3=CC(=CC=C3)C(=O)N
InChI
InChI=1S/C17H15ClN4OS/c1-10-15(11-4-2-5-12(8-11)16(19)23)22(17(24)20-10)21-14-7-3-6-13(18)9-14/h2-9,21H,1H3,(H2,19,23)(H,20,24)
InChIKey
QFFSICWGIQZLJP-UHFFFAOYSA-N
Compound name
3-[3-(3-chloroanilino)-5-methyl-2-sulfanylidene-1H-imidazol-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

358.06552 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07280 182.1
[M+Na]+ 381.05474 192.3
[M-H]- 357.05824 188.9
[M+NH4]+ 376.09934 194.4
[M+K]+ 397.02868 183.2
[M+H-H2O]+ 341.06278 174.3
[M+HCOO]- 403.06372 194.9
[M+CH3COO]- 417.07937 192.3
[M+Na-2H]- 379.04019 180.5
[M]+ 358.06497 183.4
[M]- 358.06607 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe