CID 122790

Carbamimidothioic acid, 9,10-anthracenediylbis(methylene) ester

Structural Information

Molecular Formula
C18H18N4S2
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2CSC(=N)N)CSC(=N)N
InChI
InChI=1S/C18H18N4S2/c19-17(20)23-9-15-11-5-1-2-6-12(11)16(10-24-18(21)22)14-8-4-3-7-13(14)15/h1-8H,9-10H2,(H3,19,20)(H3,21,22)
InChIKey
ULXNUSWDNFKRMZ-UHFFFAOYSA-N
Compound name
[10-(carbamimidoylsulfanylmethyl)anthracen-9-yl]methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

39
Patents

354.0973 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10458 171.7
[M+Na]+ 377.08652 178.4
[M-H]- 353.09002 174.7
[M+NH4]+ 372.13112 185.7
[M+K]+ 393.06046 169.8
[M+H-H2O]+ 337.09456 164.7
[M+HCOO]- 399.09550 184.1
[M+CH3COO]- 413.11115 180.6
[M+Na-2H]- 375.07197 176.5
[M]+ 354.09675 171.0
[M]- 354.09785 171.0
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