CID 3005096

Nsc671371

Structural Information

Molecular Formula
C32H31ClN4OS
SMILES
CC1=CC=C(C=C1)N=C2C(=NC3=CC=C(C=C3)C)S/C(=C\4/CCC=C4N5CCOCC5)/N2C6=CC=C(C=C6)Cl
InChI
InChI=1S/C32H31ClN4OS/c1-22-6-12-25(13-7-22)34-30-31(35-26-14-8-23(2)9-15-26)39-32(37(30)27-16-10-24(33)11-17-27)28-4-3-5-29(28)36-18-20-38-21-19-36/h5-17H,3-4,18-21H2,1-2H3/b32-28-,34-30?,35-31?
InChIKey
KUWVNWVEBBAUQM-TTXBECKSSA-N
Compound name
(2Z)-3-(4-chlorophenyl)-4-N,5-N-bis(4-methylphenyl)-2-(2-morpholin-4-ylcyclopent-2-en-1-ylidene)-1,3-thiazolidine-4,5-diimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.19073 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.19801 241.3
[M+Na]+ 577.17995 247.0
[M-H]- 553.18345 259.3
[M+NH4]+ 572.22455 246.9
[M+K]+ 593.15389 238.7
[M+H-H2O]+ 537.18799 229.3
[M+HCOO]- 599.18893 250.7
[M+CH3COO]- 613.20458 247.6
[M+Na-2H]- 575.16540 231.7
[M]+ 554.19018 240.1
[M]- 554.19128 240.1
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.