CID 6918567

217438-17-0

Structural Information

Molecular Formula
C18H15N3O4S2
SMILES
CC1=CC=CC=C1N(C)C(=O)C2=CC(=C(C=C2)S(=O)C3=NC=CS3)[N+](=O)[O-]
InChI
InChI=1S/C18H15N3O4S2/c1-12-5-3-4-6-14(12)20(2)17(22)13-7-8-16(15(11-13)21(23)24)27(25)18-19-9-10-26-18/h3-11H,1-2H3
InChIKey
YXHLPJQQPOMPGE-UHFFFAOYSA-N
Compound name
N-methyl-N-(2-methylphenyl)-3-nitro-4-(1,3-thiazol-2-ylsulfinyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

401.05038 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.05766 190.3
[M+Na]+ 424.03960 195.4
[M-H]- 400.04310 200.1
[M+NH4]+ 419.08420 201.0
[M+K]+ 440.01354 186.6
[M+H-H2O]+ 384.04764 185.8
[M+HCOO]- 446.04858 204.3
[M+CH3COO]- 460.06423 216.3
[M+Na-2H]- 422.02505 190.7
[M]+ 401.04983 191.9
[M]- 401.05093 191.9
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