CID 6481056

(1z)-1-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)butan-2-one

Structural Information

Molecular Formula
C18H23NOS
SMILES
CCC(=O)/C=C\1/N(C2=CC=CC=C2S1)C3CCCCCC3
InChI
InChI=1S/C18H23NOS/c1-2-15(20)13-18-19(14-9-5-3-4-6-10-14)16-11-7-8-12-17(16)21-18/h7-8,11-14H,2-6,9-10H2,1H3/b18-13-
InChIKey
WSVUZDNOHDLZPD-AQTBWJFISA-N
Compound name
(1Z)-1-(3-cycloheptyl-1,3-benzothiazol-2-ylidene)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.15002 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.15730 173.4
[M+Na]+ 324.13924 176.4
[M-H]- 300.14274 179.3
[M+NH4]+ 319.18384 189.0
[M+K]+ 340.11318 175.0
[M+H-H2O]+ 284.14728 166.7
[M+HCOO]- 346.14822 184.2
[M+CH3COO]- 360.16387 182.2
[M+Na-2H]- 322.12469 169.9
[M]+ 301.14947 167.7
[M]- 301.15057 167.7
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

No patent data available for this compound.