CID 3061824

2-(2-(2-methylbenzoylimino)-5-nitro-4-thiazolin-3-yl)diacetamide

Structural Information

Molecular Formula
C15H14N4O5S
SMILES
CC1=C(C=CC=C1C(=O)N=C2N(C=C(S2)[N+](=O)[O-])CC(=O)N)C(=O)C
InChI
InChI=1S/C15H14N4O5S/c1-8-10(9(2)20)4-3-5-11(8)14(22)17-15-18(6-12(16)21)7-13(25-15)19(23)24/h3-5,7H,6H2,1-2H3,(H2,16,21)
InChIKey
PFDYTPRSMMYDGC-UHFFFAOYSA-N
Compound name
3-acetyl-N-[3-(2-amino-2-oxoethyl)-5-nitro-1,3-thiazol-2-ylidene]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.06848 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.07576 180.8
[M+Na]+ 385.05770 186.5
[M-H]- 361.06120 187.8
[M+NH4]+ 380.10230 192.7
[M+K]+ 401.03164 179.1
[M+H-H2O]+ 345.06574 176.8
[M+HCOO]- 407.06668 200.8
[M+CH3COO]- 421.08233 212.5
[M+Na-2H]- 383.04315 180.5
[M]+ 362.06793 181.8
[M]- 362.06903 181.8
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