CID 5467779

Nsc659100

Structural Information

Molecular Formula
C21H30N4O2S
SMILES
CCCCN(CCCC)CN1C(=O)/C(=C/C2=CC=C(C=C2)NC(=O)C)/NC1=S
InChI
InChI=1S/C21H30N4O2S/c1-4-6-12-24(13-7-5-2)15-25-20(27)19(23-21(25)28)14-17-8-10-18(11-9-17)22-16(3)26/h8-11,14H,4-7,12-13,15H2,1-3H3,(H,22,26)(H,23,28)/b19-14-
InChIKey
NWRZHSNLESRIFN-RGEXLXHISA-N
Compound name
N-[4-[(Z)-[1-[(dibutylamino)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.20895 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.21623 200.3
[M+Na]+ 425.19817 204.2
[M-H]- 401.20167 203.5
[M+NH4]+ 420.24277 210.5
[M+K]+ 441.17211 197.9
[M+H-H2O]+ 385.20621 191.2
[M+HCOO]- 447.20715 213.6
[M+CH3COO]- 461.22280 228.4
[M+Na-2H]- 423.18362 194.3
[M]+ 402.20840 202.0
[M]- 402.20950 202.0
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.