CID 4557640

Tca1

Structural Information

Molecular Formula
C16H13N3O4S2
SMILES
CCOC(=O)NC(=O)C1=C(SC=C1)NC(=O)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C16H13N3O4S2/c1-2-23-16(22)19-12(20)9-7-8-24-14(9)18-13(21)15-17-10-5-3-4-6-11(10)25-15/h3-8H,2H2,1H3,(H,18,21)(H,19,20,22)
InChIKey
ISNBJLXHBBZKSL-UHFFFAOYSA-N
Compound name
ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

20
Patents

375.03476 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.04204 185.4
[M+Na]+ 398.02398 193.5
[M-H]- 374.02748 192.7
[M+NH4]+ 393.06858 200.9
[M+K]+ 413.99792 189.4
[M+H-H2O]+ 358.03202 179.4
[M+HCOO]- 420.03296 200.5
[M+CH3COO]- 434.04861 214.0
[M+Na-2H]- 396.00943 185.3
[M]+ 375.03421 192.3
[M]- 375.03531 192.3
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