CID 3006094

Chembl557474

Structural Information

Molecular Formula
C11H10ClN3O2S
SMILES
CC1=C(N(C(=S)N1)NC2=CC(=CC=C2)Cl)C(=O)O
InChI
InChI=1S/C11H10ClN3O2S/c1-6-9(10(16)17)15(11(18)13-6)14-8-4-2-3-7(12)5-8/h2-5,14H,1H3,(H,13,18)(H,16,17)
InChIKey
BYWDCXWVXKTTNG-UHFFFAOYSA-N
Compound name
3-(3-chloroanilino)-5-methyl-2-sulfanylidene-1H-imidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

283.01822 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.02550 159.5
[M+Na]+ 306.00744 170.2
[M-H]- 282.01094 162.4
[M+NH4]+ 301.05204 174.8
[M+K]+ 321.98138 163.0
[M+H-H2O]+ 266.01548 153.5
[M+HCOO]- 328.01642 171.0
[M+CH3COO]- 342.03207 193.9
[M+Na-2H]- 303.99289 158.8
[M]+ 283.01767 161.5
[M]- 283.01877 161.5
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