CID 2139140

618071-68-4

Structural Information

Molecular Formula
C16H13BrN2O4S2
SMILES
CC(C)N1C(=O)/C(=C/2\C3=C(C=CC(=C3)Br)N(C2=O)CC(=O)O)/SC1=S
InChI
InChI=1S/C16H13BrN2O4S2/c1-7(2)19-15(23)13(25-16(19)24)12-9-5-8(17)3-4-10(9)18(14(12)22)6-11(20)21/h3-5,7H,6H2,1-2H3,(H,20,21)/b13-12-
InChIKey
MKHPIXNGKPZUCH-SEYXRHQNSA-N
Compound name
2-[(3Z)-5-bromo-2-oxo-3-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)indol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

439.95 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.95728 178.5
[M+Na]+ 462.93922 191.9
[M-H]- 438.94272 185.8
[M+NH4]+ 457.98382 195.0
[M+K]+ 478.91316 178.4
[M+H-H2O]+ 422.94726 181.2
[M+HCOO]- 484.94820 183.7
[M+CH3COO]- 498.96385 219.3
[M+Na-2H]- 460.92467 174.0
[M]+ 439.94945 199.9
[M]- 439.95055 199.9
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

patents stripe