CID 11830381

221530-44-5

Structural Information

Molecular Formula
C13H11NO
SMILES
C1C/C(=C\C#N)/C2=C1C=CC3=C2CCO3
InChI
InChI=1S/C13H11NO/c14-7-5-10-2-1-9-3-4-12-11(13(9)10)6-8-15-12/h3-5H,1-2,6,8H2/b10-5+
InChIKey
TUFWVKLKUFXARX-BJMVGYQFSA-N
Compound name
(2E)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

197.08406 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.09134 145.4
[M+Na]+ 220.07328 157.5
[M-H]- 196.07678 150.4
[M+NH4]+ 215.11788 167.0
[M+K]+ 236.04722 150.3
[M+H-H2O]+ 180.08132 134.1
[M+HCOO]- 242.08226 163.2
[M+CH3COO]- 256.09791 157.8
[M+Na-2H]- 218.05873 149.4
[M]+ 197.08351 140.1
[M]- 197.08461 140.1
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