CID 5388433

Nsc635972

Structural Information

Molecular Formula
C21H17N3O3S
SMILES
CC1=C(C=C(C=C1)C(=O)O)NC(=O)C2=NC(=S)NC(=C2)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C21H17N3O3S/c1-13-7-9-15(20(26)27)11-17(13)23-19(25)18-12-16(22-21(28)24-18)10-8-14-5-3-2-4-6-14/h2-12H,1H3,(H,23,25)(H,26,27)(H,22,24,28)/b10-8+
InChIKey
UTXHLQLKKUFVRS-CSKARUKUSA-N
Compound name
4-methyl-3-[[6-[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pyrimidine-4-carbonyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.09906 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10634 191.9
[M+Na]+ 414.08828 198.9
[M-H]- 390.09178 196.6
[M+NH4]+ 409.13288 198.9
[M+K]+ 430.06222 190.2
[M+H-H2O]+ 374.09632 182.1
[M+HCOO]- 436.09726 204.8
[M+CH3COO]- 450.11291 216.8
[M+Na-2H]- 412.07373 191.4
[M]+ 391.09851 191.2
[M]- 391.09961 191.2
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.