CID 3007925

Schembl6750059

Structural Information

Molecular Formula
C20H22N6S
SMILES
CC1=C(C=CC(=C1)N=C(N)N)C2=CC=C(S2)C3=C(C=C(C=C3)N=C(N)N)C
InChI
InChI=1S/C20H22N6S/c1-11-9-13(25-19(21)22)3-5-15(11)17-7-8-18(27-17)16-6-4-14(10-12(16)2)26-20(23)24/h3-10H,1-2H3,(H4,21,22,25)(H4,23,24,26)
InChIKey
RGEKQCLJQHCVQH-UHFFFAOYSA-N
Compound name
2-[4-[5-[4-(diaminomethylideneamino)-2-methylphenyl]thiophen-2-yl]-3-methylphenyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

378.16266 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.16994 190.0
[M+Na]+ 401.15188 195.8
[M-H]- 377.15538 201.0
[M+NH4]+ 396.19648 202.8
[M+K]+ 417.12582 189.8
[M+H-H2O]+ 361.15992 180.3
[M+HCOO]- 423.16086 213.7
[M+CH3COO]- 437.17651 237.4
[M+Na-2H]- 399.13733 187.6
[M]+ 378.16211 186.9
[M]- 378.16321 186.9
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.