CID 118369070

1677681-02-5

Structural Information

Molecular Formula
C18H22N2O4S
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C3C=C(SC3=CC=C2)C(=O)O
InChI
InChI=1S/C18H22N2O4S/c1-18(2,3)24-17(23)20-9-7-19(8-10-20)13-5-4-6-14-12(13)11-15(25-14)16(21)22/h4-6,11H,7-10H2,1-3H3,(H,21,22)
InChIKey
CBMTWQVOOWMNQX-UHFFFAOYSA-N
Compound name
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

362.13004 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13732 185.5
[M+Na]+ 385.11926 192.1
[M-H]- 361.12276 189.2
[M+NH4]+ 380.16386 198.2
[M+K]+ 401.09320 188.5
[M+H-H2O]+ 345.12730 178.6
[M+HCOO]- 407.12824 194.9
[M+CH3COO]- 421.14389 209.1
[M+Na-2H]- 383.10471 184.4
[M]+ 362.12949 188.1
[M]- 362.13059 188.1
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