CID 3003928

Nsc309877

Structural Information

Molecular Formula
C33H32Cl2N4O2S
SMILES
CN(C)C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C3C4=CC(=C(C=C4CCN3C(=S)NC5=C(C=CC(=C5)Cl)Cl)OC)OC
InChI
InChI=1S/C33H32Cl2N4O2S/c1-38(2)26-12-5-21(6-13-26)20-36-25-10-7-22(8-11-25)32-27-19-31(41-4)30(40-3)17-23(27)15-16-39(32)33(42)37-29-18-24(34)9-14-28(29)35/h5-14,17-20,32H,15-16H2,1-4H3,(H,37,42)
InChIKey
JDEBQPDEXKSGCP-UHFFFAOYSA-N
Compound name
N-(2,5-dichlorophenyl)-1-[4-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.1623 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.16958 248.2
[M+Na]+ 641.15152 254.0
[M-H]- 617.15502 260.6
[M+NH4]+ 636.19612 252.0
[M+K]+ 657.12546 246.5
[M+H-H2O]+ 601.15956 236.2
[M+HCOO]- 663.16050 254.2
[M+CH3COO]- 677.17615 253.4
[M+Na-2H]- 639.13697 245.3
[M]+ 618.16175 256.1
[M]- 618.16285 256.1
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.