CID 3000820

Nsc321199

Structural Information

Molecular Formula
C12H12N4OS
SMILES
C=CCNC(=S)N=NC1=C(NC2=CC=CC=C21)O
InChI
InChI=1S/C12H12N4OS/c1-2-7-13-12(18)16-15-10-8-5-3-4-6-9(8)14-11(10)17/h2-6,14,17H,1,7H2,(H,13,18)
InChIKey
UMMUYBXXOPORFQ-UHFFFAOYSA-N
Compound name
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

260.07318 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.08046 155.7
[M+Na]+ 283.06240 164.5
[M-H]- 259.06590 159.7
[M+NH4]+ 278.10700 174.1
[M+K]+ 299.03634 159.1
[M+H-H2O]+ 243.07044 148.6
[M+HCOO]- 305.07138 177.6
[M+CH3COO]- 319.08703 199.5
[M+Na-2H]- 281.04785 160.3
[M]+ 260.07263 157.7
[M]- 260.07373 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe