CID 135770469

1h-pyrrole-2-carboxaldehyde, 4-(4-((3-methyl-2-butenyl)oxy)phenyl)thiosemicarbazone

Structural Information

Molecular Formula
C17H20N4OS
SMILES
CC(=CCOC1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=CN2)C
InChI
InChI=1S/C17H20N4OS/c1-13(2)9-11-22-16-7-5-14(6-8-16)20-17(23)21-19-12-15-4-3-10-18-15/h3-10,12,18H,11H2,1-2H3,(H2,20,21,23)/b19-12+
InChIKey
BJMSSGDGZASQCI-XDHOZWIPSA-N
Compound name
1-[4-(3-methylbut-2-enoxy)phenyl]-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.13577 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14305 178.5
[M+Na]+ 351.12499 182.9
[M-H]- 327.12849 183.5
[M+NH4]+ 346.16959 192.3
[M+K]+ 367.09893 177.1
[M+H-H2O]+ 311.13303 169.5
[M+HCOO]- 373.13397 198.0
[M+CH3COO]- 387.14962 211.9
[M+Na-2H]- 349.11044 178.6
[M]+ 328.13522 178.3
[M]- 328.13632 178.3
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.