CID 7063

Thiocarbamizine

Structural Information

Molecular Formula
C21H17AsN2O5S2
SMILES
C1=CC=C(C(=C1)C(=O)O)S[As](C2=CC=C(C=C2)NC(=O)N)SC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C21H17AsN2O5S2/c23-21(29)24-14-11-9-13(10-12-14)22(30-17-7-3-1-5-15(17)19(25)26)31-18-8-4-2-6-16(18)20(27)28/h1-12H,(H,25,26)(H,27,28)(H3,23,24,29)
InChIKey
HVHVTGIAAGQNOB-UHFFFAOYSA-N
Compound name
2-[[4-(carbamoylamino)phenyl]-(2-carboxyphenyl)sulfanylarsanyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

216
Patents

515.9795 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.98678 211.1
[M+Na]+ 538.96872 212.9
[M-H]- 514.97222 215.4
[M+NH4]+ 534.01332 216.1
[M+K]+ 554.94266 206.1
[M+H-H2O]+ 498.97676 201.5
[M+HCOO]- 560.97770 218.3
[M+CH3COO]- 574.99335 231.5
[M+Na-2H]- 536.95417 208.1
[M]+ 515.97895 210.8
[M]- 515.98005 210.8
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