CID 337144

72083-45-5

Structural Information

Molecular Formula
C16H15N3O3S
SMILES
CCOC(=O)C1=CC2=C(N1C)SC(=N2)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H15N3O3S/c1-3-22-15(21)12-9-11-14(19(12)2)23-16(17-11)18-13(20)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,17,18,20)
InChIKey
QZVGBIQXJGHIEN-UHFFFAOYSA-N
Compound name
ethyl 2-benzamido-4-methylpyrrolo[3,2-d][1,3]thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0834 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09068 176.0
[M+Na]+ 352.07262 186.0
[M-H]- 328.07612 182.9
[M+NH4]+ 347.11722 192.6
[M+K]+ 368.04656 182.2
[M+H-H2O]+ 312.08066 169.0
[M+HCOO]- 374.08160 195.1
[M+CH3COO]- 388.09725 207.6
[M+Na-2H]- 350.05807 175.5
[M]+ 329.08285 183.4
[M]- 329.08395 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.