CID 5387897

Nsc629628

Structural Information

Molecular Formula
C19H19NO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O/N=C\2/CCC/C2=C\C3=CC=CC=C3
InChI
InChI=1S/C19H19NO3S/c1-15-10-12-18(13-11-15)24(21,22)23-20-19-9-5-8-17(19)14-16-6-3-2-4-7-16/h2-4,6-7,10-14H,5,8-9H2,1H3/b17-14+,20-19-
InChIKey
VHBRMOOAPJMGDU-QNZHOBDDSA-N
Compound name
[(Z)-[(2E)-2-benzylidenecyclopentylidene]amino] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.10855 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.11583 181.1
[M+Na]+ 364.09777 188.0
[M-H]- 340.10127 192.1
[M+NH4]+ 359.14237 196.9
[M+K]+ 380.07171 182.8
[M+H-H2O]+ 324.10581 173.2
[M+HCOO]- 386.10675 200.6
[M+CH3COO]- 400.12240 208.9
[M+Na-2H]- 362.08322 182.2
[M]+ 341.10800 182.5
[M]- 341.10910 182.5
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.