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

29
Patents

401.05038 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.057656 190.3
[M+Na]+ 424.039598 195.4
[M-H]- 400.043104 200.1
[M+NH4]+ 419.084203 201.0
[M+K]+ 440.013538 186.6
[M+H-H2O]+ 384.047640 185.8
[M+HCOO]- 446.048581 204.3
[M+CH3COO]- 460.064231 216.3
[M+Na-2H]- 422.025046 190.7
[M]+ 401.04983142 191.9
[M]- 401.05092858 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