CID 501319

Chembl231082

Structural Information

Molecular Formula
C18H18N6S
SMILES
C1=CC(=CC=C1C2=CC=C(S2)C3=CC=C(C=C3)N=C(N)N)N=C(N)N
InChI
InChI=1S/C18H18N6S/c19-17(20)23-13-5-1-11(2-6-13)15-9-10-16(25-15)12-3-7-14(8-4-12)24-18(21)22/h1-10H,(H4,19,20,23)(H4,21,22,24)
InChIKey
SJHJGLPARRTXCQ-UHFFFAOYSA-N
Compound name
2-[4-[5-[4-(diaminomethylideneamino)phenyl]thiophen-2-yl]phenyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

350.13138 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13866 178.3
[M+Na]+ 373.12060 183.5
[M-H]- 349.12410 189.1
[M+NH4]+ 368.16520 191.8
[M+K]+ 389.09454 177.8
[M+H-H2O]+ 333.12864 168.7
[M+HCOO]- 395.12958 202.9
[M+CH3COO]- 409.14523 188.4
[M+Na-2H]- 371.10605 178.6
[M]+ 350.13083 173.9
[M]- 350.13193 173.9
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